benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate

C26H27Cl2N3O4 — CID 162509772

IUPACbenzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate
SMILESO=C(NCC(NCCO)C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C26H27Cl2N3O4/c27-21-10-6-19(7-11-21)24(20-8-12-22(28)13-9-20)31-25(33)23(29-14-15-32)16-30-26(34)35-17-18-4-2-1-3-5-18/h1-13,23-24,29,32H,14-17H2,(H,30,34)(H,31,33)
InChIKeyCLPKGVHWLBMFLA-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.08
Rot. Bonds11

About benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate

benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate (PubChem CID 162509772) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate
PubChem CID162509772
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Namebenzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate
SMILESO=C(NCC(NCCO)C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C26H27Cl2N3O4/c27-21-10-6-19(7-11-21)24(20-8-12-22(28)13-9-20)31-25(33)23(29-14-15-32)16-30-26(34)35-17-18-4-2-1-3-5-18/h1-13,23-24,29,32H,14-17H2,(H,30,34)(H,31,33)
InChIKeyCLPKGVHWLBMFLA-UHFFFAOYSA-N
XLogP4.08
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-(benzhydrylamino)ethyl]carbamate
CID 139788577
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
CID 11561288
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
benzyl N-[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]carbamate
CID 173414355
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 57147486
benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 54516732
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate (CID 162509772) is benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate is O=C(NCC(NCCO)C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate?
The InChIKey is CLPKGVHWLBMFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4/c27-21-10-6-19(7-11-21)24(20-8-12-22(28)13-9-20)31-25(33)23(29-14-15-32)16-30-26(34)35-17-18-4-2-1-3-5-18/h1-13,23-24,29,32H,14-17H2,(H,30,34)(H,31,33).
What are the key properties of benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate?
benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate has a molecular weight of 516.43 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 162509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).