3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide

C22H27N3O2 — CID 109056729

IUPAC3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O2/c1-24(2)20-12-10-19(11-13-20)23-21(26)17-8-7-9-18(16-17)22(27)25-14-5-3-4-6-15-25/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,26)
InChIKeyMAYXVBXUFJZTHV-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.02
Rot. Bonds4

About 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide

3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide (PubChem CID 109056729) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide
PubChem CID109056729
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O2/c1-24(2)20-12-10-19(11-13-20)23-21(26)17-8-7-9-18(16-17)22(27)25-14-5-3-4-6-15-25/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,26)
InChIKeyMAYXVBXUFJZTHV-UHFFFAOYSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053606
N-[4-(dimethylamino)phenyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044347
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109090699
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
CID 17198989
3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 109056704
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
3-fluoro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2971545
3-amino-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 6939897
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide (CID 109056729) is 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide is CN(C)c1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide?
The InChIKey is MAYXVBXUFJZTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-24(2)20-12-10-19(11-13-20)23-21(26)17-8-7-9-18(16-17)22(27)25-14-5-3-4-6-15-25/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,26).
What are the key properties of 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide?
3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide has a molecular weight of 365.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide is sourced from PubChem (CID 109056729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).