3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide

C16H20N2O2 — CID 61245487

IUPAC3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
SMILESCC(C)CC(CO)NC(=O)C=Cc1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-12(2)8-15(11-19)18-16(20)7-6-13-4-3-5-14(9-13)10-17/h3-7,9,12,15,19H,8,11H2,1-2H3,(H,18,20)
InChIKeyWFIXKMXIIOBOOA-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.09
Rot. Bonds6

About 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide

3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide (PubChem CID 61245487) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
PubChem CID61245487
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
SMILESCC(C)CC(CO)NC(=O)C=Cc1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-12(2)8-15(11-19)18-16(20)7-6-13-4-3-5-14(9-13)10-17/h3-7,9,12,15,19H,8,11H2,1-2H3,(H,18,20)
InChIKeyWFIXKMXIIOBOOA-UHFFFAOYSA-N
XLogP2.09
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 61246342
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76924053
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide?
The IUPAC name of 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide (CID 61245487) is 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide is CC(C)CC(CO)NC(=O)C=Cc1cccc(C#N)c1.
What is the InChIKey of 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide?
The InChIKey is WFIXKMXIIOBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(2)8-15(11-19)18-16(20)7-6-13-4-3-5-14(9-13)10-17/h3-7,9,12,15,19H,8,11H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide?
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide has a molecular weight of 272.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide is sourced from PubChem (CID 61245487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).