3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide

C16H22ClNO2 — CID 77114275

IUPAC3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
SMILESCC(C)CC(C)(O)CNC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-12(2)10-16(3,20)11-18-15(19)9-6-13-4-7-14(17)8-5-13/h4-9,12,20H,10-11H2,1-3H3,(H,18,19)
InChIKeyPYKQHALKZUXJGF-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.27
Rot. Bonds6

About 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide

3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide (PubChem CID 77114275) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
PubChem CID77114275
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
SMILESCC(C)CC(C)(O)CNC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-12(2)10-16(3,20)11-18-15(19)9-6-13-4-7-14(17)8-5-13/h4-9,12,20H,10-11H2,1-3H3,(H,18,19)
InChIKeyPYKQHALKZUXJGF-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.27
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-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
N-(2-hydroxy-2,4-dimethylpentyl)but-2-enamide
CID 77114238
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47123996
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
CID 806243
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709113
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
CID 106108058
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
CID 794751
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide (CID 77114275) is 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide is CC(C)CC(C)(O)CNC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide?
The InChIKey is PYKQHALKZUXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12(2)10-16(3,20)11-18-15(19)9-6-13-4-7-14(17)8-5-13/h4-9,12,20H,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide?
3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide has a molecular weight of 295.81 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide is sourced from PubChem (CID 77114275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).