3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide

C16H25N3O — CID 103981185

IUPAC3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1NC1CCCNCC1
InChIInChI=1S/C16H25N3O/c1-12-6-7-13(16(20)19(2)3)11-15(12)18-14-5-4-9-17-10-8-14/h6-7,11,14,17-18H,4-5,8-10H2,1-3H3
InChIKeyOAECIQHUSHLUGA-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.25
Rot. Bonds3

About 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide

3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide (PubChem CID 103981185) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide
PubChem CID103981185
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1NC1CCCNCC1
InChIInChI=1S/C16H25N3O/c1-12-6-7-13(16(20)19(2)3)11-15(12)18-14-5-4-9-17-10-8-14/h6-7,11,14,17-18H,4-5,8-10H2,1-3H3
InChIKeyOAECIQHUSHLUGA-UHFFFAOYSA-N
XLogP2.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,4-trimethyl-3-(piperidin-4-ylamino)benzamide
CID 54902739
N-(5-chloro-2-methylphenyl)azepan-4-amine
CID 103980298
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
CID 79731598
3-[(2,2-dimethylcyclopentyl)amino]-N,N,4-trimethylbenzamide
CID 79860799
N,N,4-trimethyl-3-[(2-methylthian-3-yl)amino]benzamide
CID 79956560
N,N,4-trimethyl-3-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119719098
3-(cycloheptylamino)-N,4-dimethylbenzamide
CID 43726864
N,N,3-trimethyl-4-piperidin-4-ylbenzamide
CID 70330604
4-(azepan-4-ylamino)-3-chlorobenzamide
CID 23068137
N-[4-methyl-3-(piperidin-4-ylamino)phenyl]propanamide
CID 61016600
N-(azepan-4-yl)-2,4-dimethylbenzamide
CID 105058394

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide?
The IUPAC name of 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide (CID 103981185) is 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide is Cc1ccc(C(=O)N(C)C)cc1NC1CCCNCC1.
What is the InChIKey of 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide?
The InChIKey is OAECIQHUSHLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-6-7-13(16(20)19(2)3)11-15(12)18-14-5-4-9-17-10-8-14/h6-7,11,14,17-18H,4-5,8-10H2,1-3H3.
What are the key properties of 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide?
3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide has a molecular weight of 275.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide is sourced from PubChem (CID 103981185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).