N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide

C24H28ClN3O3 — CID 86880739

IUPACN-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)Cc1ccccc1
InChIInChI=1S/C24H28ClN3O3/c1-19(29)28(18-20-8-3-2-4-9-20)15-12-23(30)26-13-7-14-27(17-16-26)24(31)21-10-5-6-11-22(21)25/h2-6,8-11H,7,12-18H2,1H3
InChIKeyFMTYRQIMXUUZES-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.45
Rot. Bonds6

About N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide

N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide (PubChem CID 86880739) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
PubChem CID86880739
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC NameN-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)Cc1ccccc1
InChIInChI=1S/C24H28ClN3O3/c1-19(29)28(18-20-8-3-2-4-9-20)15-12-23(30)26-13-7-14-27(17-16-26)24(31)21-10-5-6-11-22(21)25/h2-6,8-11H,7,12-18H2,1H3
InChIKeyFMTYRQIMXUUZES-UHFFFAOYSA-N
XLogP3.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide
CID 119414492
N-benzyl-N-(3-oxo-3-piperazin-1-ylpropyl)acetamide
CID 119400405
N-benzyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 113118231
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118190
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(3-methylphenyl)methyl]acetamide
CID 113118624
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113120425
N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-N-(pyridin-4-ylmethyl)acetamide
CID 113120600
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 113119116
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-phenylacetamide
CID 113123338
N-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113119565
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364942

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide (CID 86880739) is N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide is CC(=O)N(CCC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
The InChIKey is FMTYRQIMXUUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-19(29)28(18-20-8-3-2-4-9-20)15-12-23(30)26-13-7-14-27(17-16-26)24(31)21-10-5-6-11-22(21)25/h2-6,8-11H,7,12-18H2,1H3.
What are the key properties of N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide has a molecular weight of 441.96 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 86880739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).