methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate

C21H22N2O4 — CID 134052075

IUPACmethyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-23(2)20(25)17-9-6-16(7-10-17)14-22-19(24)13-8-15-4-11-18(12-5-15)21(26)27-3/h4-13H,14H2,1-3H3,(H,22,24)/b13-8+
InChIKeyPJMKUADQSYGGFO-MDWZMJQESA-N
MW366.42 g/mol
LogP2.50
Rot. Bonds6

About methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 134052075) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID134052075
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-23(2)20(25)17-9-6-16(7-10-17)14-22-19(24)13-8-15-4-11-18(12-5-15)21(26)27-3/h4-13H,14H2,1-3H3,(H,22,24)/b13-8+
InChIKeyPJMKUADQSYGGFO-MDWZMJQESA-N
XLogP2.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300635
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate (CID 134052075) is methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PJMKUADQSYGGFO-MDWZMJQESA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23(2)20(25)17-9-6-16(7-10-17)14-22-19(24)13-8-15-4-11-18(12-5-15)21(26)27-3/h4-13H,14H2,1-3H3,(H,22,24)/b13-8+.
What are the key properties of methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 134052075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).