benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C145H160BBr2Cl3N6O23 — CID 160783114

IUPACbenzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(CCN)cc2)cc1.CC(C)(C)OC(=O)c1ccc(-c2ccc(CCNC(=O)OCc3ccccc3)cc2)cc1.CC(C)(C)OC(=O)c1ccc(-c2ccc(CCNC(=O)c3cc(Cl)ccc3O)cc2)cc1.CC(C)(C)OC(=O)c1ccc(B(O)O)cc1.CCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1.NCCc1ccc(Br)cc1.O=C(NCCc1ccc(Br)cc1)OCc1ccccc1.O=C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C31H36ClNO4.C27H29NO4.C26H26ClNO4.C19H23NO2.C16H16BrNO2.C11H15BO4.C8H10BrN.C7H5ClO3/c1-5-6-7-20-36-28-17-16-26(32)21-27(28)29(34)33-19-18-22-8-10-23(11-9-22)24-12-14-25(15-13-24)30(35)37-31(2,3)4;1-27(2,3)32-25(29)24-15-13-23(14-16-24)22-11-9-20(10-12-22)17-18-28-26(30)31-19-21-7-5-4-6-8-21;1-26(2,3)32-25(31)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-15-28-24(30)22-16-21(27)12-13-23(22)29;1-19(2,3)22-18(21)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13-20;17-15-8-6-13(7-9-15)10-11-18-16(19)20-12-14-4-2-1-3-5-14;1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15;9-8-3-1-7(2-4-8)5-6-10;8-4-1-2-6(9)5(3-4)7(10)11/h8-17,21H,5-7,18-20H2,1-4H3,(H,33,34);4-16H,17-19H2,1-3H3,(H,28,30);4-13,16,29H,14-15H2,1-3H3,(H,28,30);4-11H,12-13,20H2,1-3H3;1-9H,10-12H2,(H,18,19);4-7,14-15H,1-3H3;1-4H,5-6,10H2;1-3,9H,(H,10,11)
InChIKeySAVOLXDBSZKIJF-UHFFFAOYSA-N
MW2631.87 g/mol
LogP30.67
Rot. Bonds38

About benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 160783114) has the molecular formula C145H160BBr2Cl3N6O23 and a molecular weight of 2631.87 g/mol. Its IUPAC name is benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

Compound Namebenzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
PubChem CID160783114
Molecular FormulaC145H160BBr2Cl3N6O23
Molecular Weight2631.87 g/mol
Exact Mass2626.91
IUPAC Namebenzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(CCN)cc2)cc1.CC(C)(C)OC(=O)c1ccc(-c2ccc(CCNC(=O)OCc3ccccc3)cc2)cc1.CC(C)(C)OC(=O)c1ccc(-c2ccc(CCNC(=O)c3cc(Cl)ccc3O)cc2)cc1.CC(C)(C)OC(=O)c1ccc(B(O)O)cc1.CCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1.NCCc1ccc(Br)cc1.O=C(NCCc1ccc(Br)cc1)OCc1ccccc1.O=C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C31H36ClNO4.C27H29NO4.C26H26ClNO4.C19H23NO2.C16H16BrNO2.C11H15BO4.C8H10BrN.C7H5ClO3/c1-5-6-7-20-36-28-17-16-26(32)21-27(28)29(34)33-19-18-22-8-10-23(11-9-22)24-12-14-25(15-13-24)30(35)37-31(2,3)4;1-27(2,3)32-25(29)24-15-13-23(14-16-24)22-11-9-20(10-12-22)17-18-28-26(30)31-19-21-7-5-4-6-8-21;1-26(2,3)32-25(31)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-15-28-24(30)22-16-21(27)12-13-23(22)29;1-19(2,3)22-18(21)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13-20;17-15-8-6-13(7-9-15)10-11-18-16(19)20-12-14-4-2-1-3-5-14;1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15;9-8-3-1-7(2-4-8)5-6-10;8-4-1-2-6(9)5(3-4)7(10)11/h8-17,21H,5-7,18-20H2,1-4H3,(H,33,34);4-16H,17-19H2,1-3H3,(H,28,30);4-13,16,29H,14-15H2,1-3H3,(H,28,30);4-11H,12-13,20H2,1-3H3;1-9H,10-12H2,(H,18,19);4-7,14-15H,1-3H3;1-4H,5-6,10H2;1-3,9H,(H,10,11)
InChIKeySAVOLXDBSZKIJF-UHFFFAOYSA-N
XLogP30.67
TPSA445.85 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002631.87
LogP ≤ 530.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid with MolForge

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Related Compounds

tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane
CID 143794503
4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 25271162
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
CID 25270477
5-chloro-2-hydroxy-N-[2-(4-phenylphenyl)ethyl]benzamide
CID 90932345
2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
CID 25267333
1-bromo-4-butylbenzene;4-(4-butylphenyl)benzoic acid;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(4-butylphenyl)benzoate
CID 159536627
4-[4-[2-[(5-chloro-2-propan-2-yloxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 58148767
benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate
CID 11124764
tert-butyl N-[2-[4-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315378
tert-butyl N-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenyl]carbamate
CID 10665956
5-bromo-2-butoxy-N'-(4-phenylbenzoyl)benzohydrazide
CID 17350206

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The IUPAC name of benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 160783114) is benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The canonical SMILES for benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is CC(C)(C)OC(=O)c1ccc(-c2ccc(CCN)cc2)cc1.CC(C)(C)OC(=O)c1ccc(-c2ccc(CCNC(=O)OCc3ccccc3)cc2)cc1.CC(C)(C)OC(=O)c1ccc(-c2ccc(CCNC(=O)c3cc(Cl)ccc3O)cc2)cc1.CC(C)(C)OC(=O)c1ccc(B(O)O)cc1.CCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1.NCCc1ccc(Br)cc1.O=C(NCCc1ccc(Br)cc1)OCc1ccccc1.O=C(O)c1cc(Cl)ccc1O.
What is the InChIKey of benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The InChIKey is SAVOLXDBSZKIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO4.C27H29NO4.C26H26ClNO4.C19H23NO2.C16H16BrNO2.C11H15BO4.C8H10BrN.C7H5ClO3/c1-5-6-7-20-36-28-17-16-26(32)21-27(28)29(34)33-19-18-22-8-10-23(11-9-22)24-12-14-25(15-13-24)30(35)37-31(2,3)4;1-27(2,3)32-25(29)24-15-13-23(14-16-24)22-11-9-20(10-12-22)17-18-28-26(30)31-19-21-7-5-4-6-8-21;1-26(2,3)32-25(31)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-15-28-24(30)22-16-21(27)12-13-23(22)29;1-19(2,3)22-18(21)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13-20;17-15-8-6-13(7-9-15)10-11-18-16(19)20-12-14-4-2-1-3-5-14;1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15;9-8-3-1-7(2-4-8)5-6-10;8-4-1-2-6(9)5(3-4)7(10)11/h8-17,21H,5-7,18-20H2,1-4H3,(H,33,34);4-16H,17-19H2,1-3H3,(H,28,30);4-13,16,29H,14-15H2,1-3H3,(H,28,30);4-11H,12-13,20H2,1-3H3;1-9H,10-12H2,(H,18,19);4-7,14-15H,1-3H3;1-4H,5-6,10H2;1-3,9H,(H,10,11).
What are the key properties of benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 2631.87 g/mol, XLogP of 30.67, 38 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-bromophenyl)ethyl]carbamate;2-(4-bromophenyl)ethanamine;tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-hydroxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-[(5-chloro-2-pentoxybenzoyl)amino]ethyl]phenyl]benzoate;tert-butyl 4-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]benzoate;5-chloro-2-hydroxybenzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 160783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).