2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide

C22H27N3O3 — CID 143209121

IUPAC2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C(C)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-16(18-9-5-6-10-19(18)22(26)23-2)17-11-12-20(21(15-17)25(27)28)24-13-7-3-4-8-14-24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3,(H,23,26)
InChIKeyJZBHNVOHOZSXEK-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.49
Rot. Bonds5

About 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide

2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide (PubChem CID 143209121) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
PubChem CID143209121
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C(C)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O3/c1-16(18-9-5-6-10-19(18)22(26)23-2)17-11-12-20(21(15-17)25(27)28)24-13-7-3-4-8-14-24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3,(H,23,26)
InChIKeyJZBHNVOHOZSXEK-UHFFFAOYSA-N
XLogP4.49
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209201
2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene
CID 143209178
N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
ethane;1-(2-nitrophenyl)piperidine
CID 177332919

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
The IUPAC name of 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide (CID 143209121) is 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
The canonical SMILES for 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide is CNC(=O)c1ccccc1C(C)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
The InChIKey is JZBHNVOHOZSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(18-9-5-6-10-19(18)22(26)23-2)17-11-12-20(21(15-17)25(27)28)24-13-7-3-4-8-14-24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 143209121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).