4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide

C19H20N2O2 — CID 134061980

IUPAC4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C19H20N2O2/c1-13-5-4-6-17(14(13)2)21-18(22)12-9-15-7-10-16(11-8-15)19(23)20-3/h4-12H,1-3H3,(H,20,23)(H,21,22)/b12-9+
InChIKeyKYOXMROBFDOTBA-FMIVXFBMSA-N
MW308.38 g/mol
LogP3.31
Rot. Bonds4

About 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134061980) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134061980
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C19H20N2O2/c1-13-5-4-6-17(14(13)2)21-18(22)12-9-15-7-10-16(11-8-15)19(23)20-3/h4-12H,1-3H3,(H,20,23)(H,21,22)/b12-9+
InChIKeyKYOXMROBFDOTBA-FMIVXFBMSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.31
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-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 668253
N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
CID 98906428
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
(E)-N-(2,3-dimethylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 8714203
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-[2-methyl-3-(2-methylanilino)phenyl]-3-phenylprop-2-enamide
CID 139612240
N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 52702481
4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54846384
N,N-dimethyl-4-[(E)-3-(2-methylanilino)-3-oxoprop-1-enyl]benzamide
CID 110300711
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062005
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134061980) is 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is KYOXMROBFDOTBA-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-13-5-4-6-17(14(13)2)21-18(22)12-9-15-7-10-16(11-8-15)19(23)20-3/h4-12H,1-3H3,(H,20,23)(H,21,22)/b12-9+.
What are the key properties of 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 308.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134061980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).