N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide

C21H22N4O4 — CID 46494292

IUPACN-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-23-20(28)16-7-2-14(3-8-16)6-11-19(27)24-12-15-4-9-17(10-5-15)21(29)25-13-18(22)26/h2-11H,12-13H2,1H3,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)/b11-6+
InChIKeyUPGWLMDAMCHKNT-IZZDOVSWSA-N
MW394.43 g/mol
LogP0.59
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide (PubChem CID 46494292) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
PubChem CID46494292
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-23-20(28)16-7-2-14(3-8-16)6-11-19(27)24-12-15-4-9-17(10-5-15)21(29)25-13-18(22)26/h2-11H,12-13H2,1H3,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)/b11-6+
InChIKeyUPGWLMDAMCHKNT-IZZDOVSWSA-N
XLogP0.59
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-[3-oxo-3-[[4-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863712
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
CID 55868764
4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46590046
4-[(E)-3-[(6-methoxy-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 51076627
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
CID 110474058
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863711
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide (CID 46494292) is N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is UPGWLMDAMCHKNT-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-23-20(28)16-7-2-14(3-8-16)6-11-19(27)24-12-15-4-9-17(10-5-15)21(29)25-13-18(22)26/h2-11H,12-13H2,1H3,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)/b11-6+.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 46494292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).