3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide

C17H22ClNO2 — CID 77054081

IUPAC3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2(O)CCCCC2)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-13-5-6-14(11-15(13)18)7-8-16(20)19-12-17(21)9-3-2-4-10-17/h5-8,11,21H,2-4,9-10,12H2,1H3,(H,19,20)
InChIKeySIICUCQPSJQXHE-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.47
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide

3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide (PubChem CID 77054081) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
PubChem CID77054081
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2(O)CCCCC2)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-13-5-6-14(11-15(13)18)7-8-16(20)19-12-17(21)9-3-2-4-10-17/h5-8,11,21H,2-4,9-10,12H2,1H3,(H,19,20)
InChIKeySIICUCQPSJQXHE-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849541
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 77056779
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
3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77050308
(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-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide (CID 77054081) is 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC2(O)CCCCC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide?
The InChIKey is SIICUCQPSJQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-13-5-6-14(11-15(13)18)7-8-16(20)19-12-17(21)9-3-2-4-10-17/h5-8,11,21H,2-4,9-10,12H2,1H3,(H,19,20).
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide has a molecular weight of 307.82 g/mol, XLogP of 3.47, 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-[(1-hydroxycyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 77054081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).