5-amino-2-(azepan-1-yl)-N-methylbenzamide

C14H21N3O — CID 100651466

IUPAC5-amino-2-(azepan-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1cc(N)ccc1N1CCCCCC1
InChIInChI=1S/C14H21N3O/c1-16-14(18)12-10-11(15)6-7-13(12)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,15H2,1H3,(H,16,18)
InChIKeyPJSITEJSQGNFJU-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.01
Rot. Bonds2

About 5-amino-2-(azepan-1-yl)-N-methylbenzamide

5-amino-2-(azepan-1-yl)-N-methylbenzamide (PubChem CID 100651466) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-amino-2-(azepan-1-yl)-N-methylbenzamide.

Molecular Properties

Compound Name5-amino-2-(azepan-1-yl)-N-methylbenzamide
PubChem CID100651466
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-amino-2-(azepan-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1cc(N)ccc1N1CCCCCC1
InChIInChI=1S/C14H21N3O/c1-16-14(18)12-10-11(15)6-7-13(12)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,15H2,1H3,(H,16,18)
InChIKeyPJSITEJSQGNFJU-UHFFFAOYSA-N
XLogP2.01
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-ethyl-2-piperidin-1-ylbenzamide
CID 100651237
5-amino-2-(azepan-1-yl)-N-(2-methoxyethyl)benzamide
CID 100651536
5-amino-N-(4-ethylphenyl)-2-piperidin-1-ylbenzamide
CID 118569665
N-methyl-5-pyridin-4-yl-2-pyrrolidin-1-ylbenzamide
CID 166683376
4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
N-methyl-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 17478604
5-amino-2-morpholin-4-yl-N-propylbenzamide
CID 100651619
2-(5-amino-2-piperidin-1-ylphenyl)propanoic acid
CID 10538526
N-(5-amino-2-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 91675480
3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid
CID 71019621
(5-amino-2-pyrrolidin-1-ylphenyl) acetate
CID 165348807
5-amino-2-(cyclooctylamino)-N-methylbenzamide
CID 100655350

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(azepan-1-yl)-N-methylbenzamide?
The IUPAC name of 5-amino-2-(azepan-1-yl)-N-methylbenzamide (CID 100651466) is 5-amino-2-(azepan-1-yl)-N-methylbenzamide.
What is the SMILES notation for 5-amino-2-(azepan-1-yl)-N-methylbenzamide?
The canonical SMILES for 5-amino-2-(azepan-1-yl)-N-methylbenzamide is CNC(=O)c1cc(N)ccc1N1CCCCCC1.
What is the InChIKey of 5-amino-2-(azepan-1-yl)-N-methylbenzamide?
The InChIKey is PJSITEJSQGNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-14(18)12-10-11(15)6-7-13(12)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,15H2,1H3,(H,16,18).
What are the key properties of 5-amino-2-(azepan-1-yl)-N-methylbenzamide?
5-amino-2-(azepan-1-yl)-N-methylbenzamide has a molecular weight of 247.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(azepan-1-yl)-N-methylbenzamide is sourced from PubChem (CID 100651466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).