N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide

C16H23NO2 — CID 111460772

IUPACN-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCCC(O)C(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)15(18)10-11-17-16(19)9-8-14-6-4-13(3)5-7-14/h4-9,12,15,18H,10-11H2,1-3H3,(H,17,19)
InChIKeyNUAXOGQMIATYCX-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.53
Rot. Bonds6

About N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide

N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 111460772) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID111460772
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCCC(O)C(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)15(18)10-11-17-16(19)9-8-14-6-4-13(3)5-7-14/h4-9,12,15,18H,10-11H2,1-3H3,(H,17,19)
InChIKeyNUAXOGQMIATYCX-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.53
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-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(E)-N-(4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 55593221
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
N-(4-hydroxy-2-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 111447673
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide (CID 111460772) is N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NCCC(O)C(C)C)cc1.
What is the InChIKey of N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is NUAXOGQMIATYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)15(18)10-11-17-16(19)9-8-14-6-4-13(3)5-7-14/h4-9,12,15,18H,10-11H2,1-3H3,(H,17,19).
What are the key properties of N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide?
N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 261.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 111460772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).