N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide

C28H33N3O4 — CID 55566510

IUPACN-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1C
InChIInChI=1S/C28H33N3O4/c1-19-5-3-7-25(20(19)2)30-26(32)18-31(17-24-6-4-16-35-24)27(33)15-10-21-8-11-22(12-9-21)28(34)29-23-13-14-23/h3,5,7-12,15,23-24H,4,6,13-14,16-18H2,1-2H3,(H,29,34)(H,30,32)/b15-10+
InChIKeyZSJVLQKGOIOBGJ-XNTDXEJSSA-N
MW475.59 g/mol
LogP3.86
Rot. Bonds9

About N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 55566510) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
PubChem CID55566510
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1C
InChIInChI=1S/C28H33N3O4/c1-19-5-3-7-25(20(19)2)30-26(32)18-31(17-24-6-4-16-35-24)27(33)15-10-21-8-11-22(12-9-21)28(34)29-23-13-14-23/h3,5,7-12,15,23-24H,4,6,13-14,16-18H2,1-2H3,(H,29,34)(H,30,32)/b15-10+
InChIKeyZSJVLQKGOIOBGJ-XNTDXEJSSA-N
XLogP3.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]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

methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 55331697
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55331477
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 8504305
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 37276622
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 86911150
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 8503568
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55331500
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51931567
N-(2,3-dimethylphenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 41306981

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide (CID 55566510) is N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide is Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)c1C.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is ZSJVLQKGOIOBGJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-5-3-7-25(20(19)2)30-26(32)18-31(17-24-6-4-16-35-24)27(33)15-10-21-8-11-22(12-9-21)28(34)29-23-13-14-23/h3,5,7-12,15,23-24H,4,6,13-14,16-18H2,1-2H3,(H,29,34)(H,30,32)/b15-10+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 475.59 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 55566510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).