N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide

C20H22N2O2 — CID 134062005

IUPACN-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(C)c2ccccc2C)cc1
InChIInChI=1S/C20H22N2O2/c1-14-6-4-5-7-18(14)15(2)22-19(23)13-10-16-8-11-17(12-9-16)20(24)21-3/h4-13,15H,1-3H3,(H,21,24)(H,22,23)/b13-10+
InChIKeyZPMQAJVRRCDRMM-JLHYYAGUSA-N
MW322.41 g/mol
LogP3.25
Rot. Bonds5

About N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 134062005) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID134062005
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(C)c2ccccc2C)cc1
InChIInChI=1S/C20H22N2O2/c1-14-6-4-5-7-18(14)15(2)22-19(23)13-10-16-8-11-17(12-9-16)20(24)21-3/h4-13,15H,1-3H3,(H,21,24)(H,22,23)/b13-10+
InChIKeyZPMQAJVRRCDRMM-JLHYYAGUSA-N
XLogP3.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.25
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

(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46556383
N-[1-(2-methylphenyl)ethyl]but-2-enamide
CID 78906695
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 18192277
4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061980
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-3-(4-tert-butylphenyl)-N-[(2-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43904270
N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
CID 98906428
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-phenylprop-2-enamide
CID 15828773
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide (CID 134062005) is N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)NC(C)c2ccccc2C)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is ZPMQAJVRRCDRMM-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-6-4-5-7-18(14)15(2)22-19(23)13-10-16-8-11-17(12-9-16)20(24)21-3/h4-13,15H,1-3H3,(H,21,24)(H,22,23)/b13-10+.
What are the key properties of N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 322.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 134062005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).