1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid

C16H21N3O2 — CID 81049847

IUPAC1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCC(C)CC2)c(C#N)c(C)n1
InChIInChI=1S/C16H21N3O2/c1-10-4-6-16(7-5-10,15(20)21)19-14-8-11(2)18-12(3)13(14)9-17/h8,10H,4-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySGICWEXOWHSPIG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.02
Rot. Bonds3

About 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 81049847) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID81049847
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCC(C)CC2)c(C#N)c(C)n1
InChIInChI=1S/C16H21N3O2/c1-10-4-6-16(7-5-10,15(20)21)19-14-8-11(2)18-12(3)13(14)9-17/h8,10H,4-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySGICWEXOWHSPIG-UHFFFAOYSA-N
XLogP3.02
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 81049847) is 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid is Cc1cc(NC2(C(=O)O)CCC(C)CC2)c(C#N)c(C)n1.
What is the InChIKey of 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is SGICWEXOWHSPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-4-6-16(7-5-10,15(20)21)19-14-8-11(2)18-12(3)13(14)9-17/h8,10H,4-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).