N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide

C21H24N4O3 — CID 98906428

IUPACN-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H24N4O3/c1-14(2)23-21(28)25-18-7-5-4-6-17(18)24-19(26)13-10-15-8-11-16(12-9-15)20(27)22-3/h4-14H,1-3H3,(H,22,27)(H,24,26)(H2,23,25,28)/b13-10+
InChIKeyVDUPIVCCUTXAHB-JLHYYAGUSA-N
MW380.45 g/mol
LogP3.23
Rot. Bonds6

About N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide (PubChem CID 98906428) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
PubChem CID98906428
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H24N4O3/c1-14(2)23-21(28)25-18-7-5-4-6-17(18)24-19(26)13-10-15-8-11-16(12-9-15)20(27)22-3/h4-14H,1-3H3,(H,22,27)(H,24,26)(H2,23,25,28)/b13-10+
InChIKeyVDUPIVCCUTXAHB-JLHYYAGUSA-N
XLogP3.23
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.23
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-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061980
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CID 134062005
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
4-[(E)-3-[2-(4-ethylpiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002758
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-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002526
(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 60555532
(E)-N-[2-(propan-2-ylcarbamoylamino)phenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 60555480
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide (CID 98906428) is N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)NC(C)C)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide?
The InChIKey is VDUPIVCCUTXAHB-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14(2)23-21(28)25-18-7-5-4-6-17(18)24-19(26)13-10-15-8-11-16(12-9-15)20(27)22-3/h4-14H,1-3H3,(H,22,27)(H,24,26)(H2,23,25,28)/b13-10+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide has a molecular weight of 380.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide is sourced from PubChem (CID 98906428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).