2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide

C20H24N4O3 — CID 16608517

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c25-20(21-18-8-4-9-19(14-18)24(26)27)16-23-11-5-10-22(12-13-23)15-17-6-2-1-3-7-17/h1-4,6-9,14H,5,10-13,15-16H2,(H,21,25)
InChIKeyQHFMLMMQCKXHMY-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.74
Rot. Bonds6

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 16608517) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
PubChem CID16608517
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c25-20(21-18-8-4-9-19(14-18)24(26)27)16-23-11-5-10-22(12-13-23)15-17-6-2-1-3-7-17/h1-4,6-9,14H,5,10-13,15-16H2,(H,21,25)
InChIKeyQHFMLMMQCKXHMY-UHFFFAOYSA-N
XLogP2.74
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 1452101
2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea
CID 47092617
2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 17349379
2-(4-benzylpiperazin-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 112824184

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide (CID 16608517) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide is O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is QHFMLMMQCKXHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(21-18-8-4-9-19(14-18)24(26)27)16-23-11-5-10-22(12-13-23)15-17-6-2-1-3-7-17/h1-4,6-9,14H,5,10-13,15-16H2,(H,21,25).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 16608517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).