4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide

C21H25N3O3 — CID 43924817

IUPAC4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(CN3CCCCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16-19(7-6-8-20(16)24(26)27)22-21(25)18-11-9-17(10-12-18)15-23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,22,25)
InChIKeyLQLYRPJWXJSDAQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.53
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide

4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 43924817) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID43924817
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(CN3CCCCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16-19(7-6-8-20(16)24(26)27)22-21(25)18-11-9-17(10-12-18)15-23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,22,25)
InChIKeyLQLYRPJWXJSDAQ-UHFFFAOYSA-N
XLogP4.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.53
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'}

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Related Compounds

4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281785
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 24615917
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924792
6-(azepan-1-yl)-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
CID 36995922
4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60528428
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
4-(azepan-1-ylmethyl)-N-(2-ethylphenyl)benzamide
CID 43919325
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
CID 126274115
[2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]phenyl]carbamic acid
CID 135156525

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide (CID 43924817) is 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide is Cc1c(NC(=O)c2ccc(CN3CCCCCC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is LQLYRPJWXJSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-19(7-6-8-20(16)24(26)27)22-21(25)18-11-9-17(10-12-18)15-23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,22,25).
What are the key properties of 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 367.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 43924817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).