3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide

C17H22ClNO2 — CID 77050308

IUPAC3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2CCCCC2O)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-12-6-7-13(10-15(12)18)8-9-17(21)19-11-14-4-2-3-5-16(14)20/h6-10,14,16,20H,2-5,11H2,1H3,(H,19,21)
InChIKeyWCRMQGVHJVMAHU-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.33
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide

3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide (PubChem CID 77050308) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
PubChem CID77050308
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2CCCCC2O)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-12-6-7-13(10-15(12)18)8-9-17(21)19-11-14-4-2-3-5-16(14)20/h6-10,14,16,20H,2-5,11H2,1H3,(H,19,21)
InChIKeyWCRMQGVHJVMAHU-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
(E)-3-(3-aminophenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 115344347
3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77054081
3-(2,6-dichlorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125042
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(Z)-3-(3-chloro-4-methylphenyl)-N-[1-(cyclopentylmethyl)piperidin-4-yl]prop-2-enamide
CID 97456591
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide (CID 77050308) is 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC2CCCCC2O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide?
The InChIKey is WCRMQGVHJVMAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-12-6-7-13(10-15(12)18)8-9-17(21)19-11-14-4-2-3-5-16(14)20/h6-10,14,16,20H,2-5,11H2,1H3,(H,19,21).
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide has a molecular weight of 307.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 77050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).