4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C20H22N2O4 — CID 46590046

IUPAC4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C20H22N2O4/c1-21-20(24)16-7-4-14(5-8-16)6-9-19(23)22-13-15-10-17(25-2)12-18(11-15)26-3/h4-12H,13H2,1-3H3,(H,21,24)(H,22,23)/b9-6+
InChIKeyZDWBDDBHFZEQLW-RMKNXTFCSA-N
MW354.41 g/mol
LogP2.39
Rot. Bonds7

About 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 46590046) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID46590046
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C20H22N2O4/c1-21-20(24)16-7-4-14(5-8-16)6-9-19(23)22-13-15-10-17(25-2)12-18(11-15)26-3/h4-12H,13H2,1-3H3,(H,21,24)(H,22,23)/b9-6+
InChIKeyZDWBDDBHFZEQLW-RMKNXTFCSA-N
XLogP2.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(6-methoxy-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 51076627
N-methyl-4-[3-oxo-3-[[4-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863712
N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 46494292
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863711
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
4-[(E)-3-[3-(2-methoxyethoxy)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134035141

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 46590046) is 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is ZDWBDDBHFZEQLW-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-21-20(24)16-7-4-14(5-8-16)6-9-19(23)22-13-15-10-17(25-2)12-18(11-15)26-3/h4-12H,13H2,1-3H3,(H,21,24)(H,22,23)/b9-6+.
What are the key properties of 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 46590046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).