N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide

C21H23N3O4 — CID 7406902

IUPACN-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)16-6-9-18(10-7-16)22-21(26)17-8-11-19(20(14-17)24(27)28)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,22,26)
InChIKeySVTBBNUEHJTUOY-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.43
Rot. Bonds5

About N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide

N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide (PubChem CID 7406902) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
PubChem CID7406902
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)16-6-9-18(10-7-16)22-21(26)17-8-11-19(20(14-17)24(27)28)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,22,26)
InChIKeySVTBBNUEHJTUOY-UHFFFAOYSA-N
XLogP4.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.43
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-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
S-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529802
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide (CID 7406902) is N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide is CC(=O)c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide?
The InChIKey is SVTBBNUEHJTUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)16-6-9-18(10-7-16)22-21(26)17-8-11-19(20(14-17)24(27)28)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,22,26).
What are the key properties of N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide?
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide has a molecular weight of 381.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 7406902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).