N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide

C13H17NO3 — CID 77065093

IUPACN-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)NC(CO)CO)c1
InChIInChI=1S/C13H17NO3/c1-10-3-2-4-11(7-10)5-6-13(17)14-12(8-15)9-16/h2-7,12,15-16H,8-9H2,1H3,(H,14,17)
InChIKeyVBRCQNQZVLIFHF-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.48
Rot. Bonds5

About N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide

N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 77065093) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID77065093
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)NC(CO)CO)c1
InChIInChI=1S/C13H17NO3/c1-10-3-2-4-11(7-10)5-6-13(17)14-12(8-15)9-16/h2-7,12,15-16H,8-9H2,1H3,(H,14,17)
InChIKeyVBRCQNQZVLIFHF-UHFFFAOYSA-N
XLogP0.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 61246342
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(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
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
(E)-3-(3-methylphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]prop-2-enamide
CID 58516502
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide (CID 77065093) is N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(C=CC(=O)NC(CO)CO)c1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is VBRCQNQZVLIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-3-2-4-11(7-10)5-6-13(17)14-12(8-15)9-16/h2-7,12,15-16H,8-9H2,1H3,(H,14,17).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide?
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 235.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 77065093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).