4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide

C20H30N4O4 — CID 133354982

IUPAC4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H30N4O4/c1-14(2)21-18(25)15-7-8-16(17(13-15)24(27)28)22-9-6-10-23(12-11-22)19(26)20(3,4)5/h7-8,13-14H,6,9-12H2,1-5H3,(H,21,25)
InChIKeyKNLLZURJWKOKCX-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.82
Rot. Bonds4

About 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133354982) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133354982
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H30N4O4/c1-14(2)21-18(25)15-7-8-16(17(13-15)24(27)28)22-9-6-10-23(12-11-22)19(26)20(3,4)5/h7-8,13-14H,6,9-12H2,1-5H3,(H,21,25)
InChIKeyKNLLZURJWKOKCX-UHFFFAOYSA-N
XLogP2.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.82
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

3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111480032
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 133354982) is 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is KNLLZURJWKOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-14(2)21-18(25)15-7-8-16(17(13-15)24(27)28)22-9-6-10-23(12-11-22)19(26)20(3,4)5/h7-8,13-14H,6,9-12H2,1-5H3,(H,21,25).
What are the key properties of 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 390.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133354982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).