2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide

C14H21N3O — CID 17436858

IUPAC2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(N2CCCCCC2)n1
InChIInChI=1S/C14H21N3O/c1-10-9-11(2)16-14(12(10)13(15)18)17-7-5-3-4-6-8-17/h9H,3-8H2,1-2H3,(H2,15,18)
InChIKeyIUQKFQYICJSWDZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.18
Rot. Bonds2

About 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide

2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide (PubChem CID 17436858) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide
PubChem CID17436858
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(N2CCCCCC2)n1
InChIInChI=1S/C14H21N3O/c1-10-9-11(2)16-14(12(10)13(15)18)17-7-5-3-4-6-8-17/h9H,3-8H2,1-2H3,(H2,15,18)
InChIKeyIUQKFQYICJSWDZ-UHFFFAOYSA-N
XLogP2.18
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide (CID 17436858) is 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide is Cc1cc(C)c(C(N)=O)c(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is IUQKFQYICJSWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-9-11(2)16-14(12(10)13(15)18)17-7-5-3-4-6-8-17/h9H,3-8H2,1-2H3,(H2,15,18).
What are the key properties of 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide?
2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 17436858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).