2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate

C21H24ClN3O3 — CID 6100468

IUPAC2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H24ClN3O3/c22-18-7-4-8-19(15-18)23-21(27)28-14-13-25-12-11-24(10-9-20(25)26)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,23,27)
InChIKeyQEJWTNYCWDNQTO-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.62
Rot. Bonds6

About 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate

2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate (PubChem CID 6100468) 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-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
PubChem CID6100468
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H24ClN3O3/c22-18-7-4-8-19(15-18)23-21(27)28-14-13-25-12-11-24(10-9-20(25)26)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,23,27)
InChIKeyQEJWTNYCWDNQTO-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

2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
2-hydroxyethyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 79345593
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
2-piperidin-1-ylethyl N-(3-phenylmethoxyphenyl)carbamate;hydrochloride
CID 138398426
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
ethyl N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 9183458
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate (CID 6100468) is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate?
The InChIKey is QEJWTNYCWDNQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-18-7-4-8-19(15-18)23-21(27)28-14-13-25-12-11-24(10-9-20(25)26)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,23,27).
What are the key properties of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate?
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-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-(3-chlorophenyl)carbamate is sourced from PubChem (CID 6100468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).