4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

C18H18N4O3 — CID 46557826

IUPAC4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C18H18N4O3/c1-20-17(24)13-5-2-12(3-6-13)4-11-16(23)21-14-7-9-15(10-8-14)22-18(19)25/h2-11H,1H3,(H,20,24)(H,21,23)(H3,19,22,25)/b11-4+
InChIKeyZVKGZTWKBQDCCU-NYYWCZLTSA-N
MW338.37 g/mol
LogP2.19
Rot. Bonds5

About 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 46557826) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID46557826
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C18H18N4O3/c1-20-17(24)13-5-2-12(3-6-13)4-11-16(23)21-14-7-9-15(10-8-14)22-18(19)25/h2-11H,1H3,(H,20,24)(H,21,23)(H3,19,22,25)/b11-4+
InChIKeyZVKGZTWKBQDCCU-NYYWCZLTSA-N
XLogP2.19
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757
4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride
CID 45481073
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
4-[3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55878504
N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55558522
N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide
CID 134003335
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
CID 46450744

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 46557826) is 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(N)=O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is ZVKGZTWKBQDCCU-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-20-17(24)13-5-2-12(3-6-13)4-11-16(23)21-14-7-9-15(10-8-14)22-18(19)25/h2-11H,1H3,(H,20,24)(H,21,23)(H3,19,22,25)/b11-4+.
What are the key properties of 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 338.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 46557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).