2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate

C21H24ClN3O3 — CID 6100488

IUPAC2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H24ClN3O3/c22-18-6-8-19(9-7-18)23-21(27)28-15-14-25-13-12-24(11-10-20(25)26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27)
InChIKeyFPAYXPBQSUINKF-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.62
Rot. Bonds6

About 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate

2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate (PubChem CID 6100488) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate
PubChem CID6100488
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H24ClN3O3/c22-18-6-8-19(9-7-18)23-21(27)28-15-14-25-13-12-24(11-10-20(25)26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27)
InChIKeyFPAYXPBQSUINKF-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 1342233
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate
CID 6100460
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
CID 6100468
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate
CID 6100511
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 9547750
4-[2-(3-Chloro-2-methyl-phenylcarbamoyl)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 23724391
N~3~-benzyl-N~1~-(4-chlorophenyl)-N~3~-methyl-beta-alaninamide hydrochloride
CID 2901537
ethyl 2-[[(3S,4R)-1-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]-2-oxoacetate
CID 76335443
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate
CID 6096722
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(2-methylphenyl)carbamate
CID 6100461
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate
CID 6100492
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate
CID 6100507

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate (CID 6100488) is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate?
The InChIKey is FPAYXPBQSUINKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-18-6-8-19(9-7-18)23-21(27)28-15-14-25-13-12-24(11-10-20(25)26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27).
What are the key properties of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate?
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate has a molecular weight of 401.89 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 6100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).