3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide

C17H22ClNO2 — CID 77056877

IUPAC3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide
SMILESCC1CCCC(O)(CNC(=O)C=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNO2/c1-13-3-2-10-17(21,11-13)12-19-16(20)9-6-14-4-7-15(18)8-5-14/h4-9,13,21H,2-3,10-12H2,1H3,(H,19,20)
InChIKeyCPSBPEMKTJMPIB-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide

3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide (PubChem CID 77056877) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide
PubChem CID77056877
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide
SMILESCC1CCCC(O)(CNC(=O)C=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNO2/c1-13-3-2-10-17(21,11-13)12-19-16(20)9-6-14-4-7-15(18)8-5-14/h4-9,13,21H,2-3,10-12H2,1H3,(H,19,20)
InChIKeyCPSBPEMKTJMPIB-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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

N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 77056779
3-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
(1-hydroxy-3-methylcyclohexyl)methylurea
CID 63374230
N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]acetamide
CID 36689616
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77054081
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide
CID 76946111
4-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzene-1,4-dicarboxamide
CID 65123811
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-4-propan-2-ylbenzamide
CID 65124108
2-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-phenylacetamide
CID 65120712
3-(2-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]propanamide
CID 65124351
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 65123865

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide (CID 77056877) is 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide is CC1CCCC(O)(CNC(=O)C=Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide?
The InChIKey is CPSBPEMKTJMPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-13-3-2-10-17(21,11-13)12-19-16(20)9-6-14-4-7-15(18)8-5-14/h4-9,13,21H,2-3,10-12H2,1H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide has a molecular weight of 307.82 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 77056877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).