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

C16H23NO2 — CID 61246342

IUPACN-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)NC(CO)CC(C)C)c1
InChIInChI=1S/C16H23NO2/c1-12(2)9-15(11-18)17-16(19)8-7-14-6-4-5-13(3)10-14/h4-8,10,12,15,18H,9,11H2,1-3H3,(H,17,19)
InChIKeyWWUMQCNBDOGQJT-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.53
Rot. Bonds6

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

N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 61246342) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID61246342
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)NC(CO)CC(C)C)c1
InChIInChI=1S/C16H23NO2/c1-12(2)9-15(11-18)17-16(19)8-7-14-6-4-5-13(3)10-14/h4-8,10,12,15,18H,9,11H2,1-3H3,(H,17,19)
InChIKeyWWUMQCNBDOGQJT-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

N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(E)-3-(3-methylphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]prop-2-enamide
CID 58516502
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]-3-(3-methylphenyl)prop-2-enamide
CID 91155586
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
3-(2-ethoxyphenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61247353

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide (CID 61246342) is N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(C=CC(=O)NC(CO)CC(C)C)c1.
What is the InChIKey of N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is WWUMQCNBDOGQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)9-15(11-18)17-16(19)8-7-14-6-4-5-13(3)10-14/h4-8,10,12,15,18H,9,11H2,1-3H3,(H,17,19).
What are the key properties of N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-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-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 61246342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).