2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid

C111H129B3Cl4N8O14 — CID 161073689

IUPAC2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid
SMILESCB(O)NCCC=O.CB(O)NCCCN(C(=O)c1ccc(C)cc1)C(c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C.CB(O)NCCCNC(c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C.CC(C)C(N)c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1.Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H36BClN2O4.C31H33ClN2O3.C24H30BClN2O3.C20H20ClNO2.C4H10BNO2/c1-21(2)29(36(18-8-17-35-33(4)39)32(38)24-13-11-22(3)12-14-24)31-27(19-23-9-6-5-7-10-23)30(37)26-16-15-25(34)20-28(26)40-31;1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30;1-16(2)22(27-12-7-13-28-25(3)30)24-20(14-17-8-5-4-6-9-17)23(29)19-11-10-18(26)15-21(19)31-24;1-12(2)18(22)20-16(10-13-6-4-3-5-7-13)19(23)15-9-8-14(21)11-17(15)24-20;1-5(8)6-3-2-4-7/h5-7,9-16,20-21,29,35,39H,8,17-19H2,1-4H3;4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3;4-6,8-11,15-16,22,27-28,30H,7,12-14H2,1-3H3;3-9,11-12,18H,10,22H2,1-2H3;4,6,8H,2-3H2,1H3
InChIKeyUEZFVKYZFULMLW-UHFFFAOYSA-N
MW1973.54 g/mol
LogP21.19
Rot. Bonds38

About 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid

2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid (PubChem CID 161073689) has the molecular formula C111H129B3Cl4N8O14 and a molecular weight of 1973.54 g/mol. Its IUPAC name is 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid.

Molecular Properties

Compound Name2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid
PubChem CID161073689
Molecular FormulaC111H129B3Cl4N8O14
Molecular Weight1973.54 g/mol
Exact Mass1970.87
IUPAC Name2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid
SMILESCB(O)NCCC=O.CB(O)NCCCN(C(=O)c1ccc(C)cc1)C(c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C.CB(O)NCCCNC(c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C.CC(C)C(N)c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1.Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H36BClN2O4.C31H33ClN2O3.C24H30BClN2O3.C20H20ClNO2.C4H10BNO2/c1-21(2)29(36(18-8-17-35-33(4)39)32(38)24-13-11-22(3)12-14-24)31-27(19-23-9-6-5-7-10-23)30(37)26-16-15-25(34)20-28(26)40-31;1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30;1-16(2)22(27-12-7-13-28-25(3)30)24-20(14-17-8-5-4-6-9-17)23(29)19-11-10-18(26)15-21(19)31-24;1-12(2)18(22)20-16(10-13-6-4-3-5-7-13)19(23)15-9-8-14(21)11-17(15)24-20;1-5(8)6-3-2-4-7/h5-7,9-16,20-21,29,35,39H,8,17-19H2,1-4H3;4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3;4-6,8-11,15-16,22,27-28,30H,7,12-14H2,1-3H3;3-9,11-12,18H,10,22H2,1-2H3;4,6,8H,2-3H2,1H3
InChIKeyUEZFVKYZFULMLW-UHFFFAOYSA-N
XLogP21.19
TPSA339.38 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.54
LogP ≤ 521.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid with MolForge

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Related Compounds

N-(3-aminopropyl)-N-[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxochromen-2-yl]-2-methylpropyl]-3-fluoro-4-methylbenzamide
CID 22345309
[4-[[(2S)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 177267423
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66756119
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-3-[1-[2-benzyl-3-(3-hydroxyphenyl)-4-oxo-1H-quinolin-6-yl]piperidin-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 144940329
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide
CID 66756771
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one
CID 89058488
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide
CID 69259860
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid?
The IUPAC name of 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid (CID 161073689) is 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid.
What is the SMILES notation for 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid?
The canonical SMILES for 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid is CB(O)NCCC=O.CB(O)NCCCN(C(=O)c1ccc(C)cc1)C(c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C.CB(O)NCCCNC(c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C.CC(C)C(N)c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1.Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid?
The InChIKey is UEZFVKYZFULMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BClN2O4.C31H33ClN2O3.C24H30BClN2O3.C20H20ClNO2.C4H10BNO2/c1-21(2)29(36(18-8-17-35-33(4)39)32(38)24-13-11-22(3)12-14-24)31-27(19-23-9-6-5-7-10-23)30(37)26-16-15-25(34)20-28(26)40-31;1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30;1-16(2)22(27-12-7-13-28-25(3)30)24-20(14-17-8-5-4-6-9-17)23(29)19-11-10-18(26)15-21(19)31-24;1-12(2)18(22)20-16(10-13-6-4-3-5-7-13)19(23)15-9-8-14(21)11-17(15)24-20;1-5(8)6-3-2-4-7/h5-7,9-16,20-21,29,35,39H,8,17-19H2,1-4H3;4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3;4-6,8-11,15-16,22,27-28,30H,7,12-14H2,1-3H3;3-9,11-12,18H,10,22H2,1-2H3;4,6,8H,2-3H2,1H3.
What are the key properties of 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid?
2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid has a molecular weight of 1973.54 g/mol, XLogP of 21.19, 38 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-methylpropyl)-3-benzyl-7-chlorochromen-4-one;N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]amino]propyl]-methylboronamidic acid;N-[3-[[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]-methylboronamidic acid;methyl-N-(3-oxopropyl)boronamidic acid is sourced from PubChem (CID 161073689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).