4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide

C23H29N3O5 — CID 25332950

IUPAC4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-24(16-17-8-11-21(30-2)22(14-17)31-3)23(27)18-9-10-19(20(15-18)26(28)29)25-12-6-4-5-7-13-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3
InChIKeyTXAZHSYOEYLMSQ-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.26
Rot. Bonds7

About 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide

4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide (PubChem CID 25332950) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
PubChem CID25332950
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-24(16-17-8-11-21(30-2)22(14-17)31-3)23(27)18-9-10-19(20(15-18)26(28)29)25-12-6-4-5-7-13-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3
InChIKeyTXAZHSYOEYLMSQ-UHFFFAOYSA-N
XLogP4.26
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 31326875
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 31180135
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55381550
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31801115
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide (CID 25332950) is 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide is COc1ccc(CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is TXAZHSYOEYLMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-24(16-17-8-11-21(30-2)22(14-17)31-3)23(27)18-9-10-19(20(15-18)26(28)29)25-12-6-4-5-7-13-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 427.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 25332950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).