N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide

C17H21ClN2O — CID 67089142

IUPACN-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
SMILESCC1=C(C=CC(=O)Nc2ccc(Cl)cn2)C(C)(C)CCC1
InChIInChI=1S/C17H21ClN2O/c1-12-5-4-10-17(2,3)14(12)7-9-16(21)20-15-8-6-13(18)11-19-15/h6-9,11H,4-5,10H2,1-3H3,(H,19,20,21)
InChIKeyXDYMPZNKQAKYFJ-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.76
Rot. Bonds3

About N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide

N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide (PubChem CID 67089142) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
PubChem CID67089142
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
SMILESCC1=C(C=CC(=O)Nc2ccc(Cl)cn2)C(C)(C)CCC1
InChIInChI=1S/C17H21ClN2O/c1-12-5-4-10-17(2,3)14(12)7-9-16(21)20-15-8-6-13(18)11-19-15/h6-9,11H,4-5,10H2,1-3H3,(H,19,20,21)
InChIKeyXDYMPZNKQAKYFJ-UHFFFAOYSA-N
XLogP4.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide 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 N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide (CID 67089142) is N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide is CC1=C(C=CC(=O)Nc2ccc(Cl)cn2)C(C)(C)CCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The InChIKey is XDYMPZNKQAKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-5-4-10-17(2,3)14(12)7-9-16(21)20-15-8-6-13(18)11-19-15/h6-9,11H,4-5,10H2,1-3H3,(H,19,20,21).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide has a molecular weight of 304.82 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide is sourced from PubChem (CID 67089142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).