N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide

C22H21Cl2N3O3 — CID 35678805

IUPACN-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C22H21Cl2N3O3/c1-27(13-20(28)25-17-9-10-18(23)19(24)12-17)21(29)11-4-14-2-5-15(6-3-14)22(30)26-16-7-8-16/h2-6,9-12,16H,7-8,13H2,1H3,(H,25,28)(H,26,30)/b11-4+
InChIKeyONMLSIWAVWWCCY-NYYWCZLTSA-N
MW446.33 g/mol
LogP4.00
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 35678805) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID35678805
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC NameN-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C22H21Cl2N3O3/c1-27(13-20(28)25-17-9-10-18(23)19(24)12-17)21(29)11-4-14-2-5-15(6-3-14)22(30)26-16-7-8-16/h2-6,9-12,16H,7-8,13H2,1H3,(H,25,28)(H,26,30)/b11-4+
InChIKeyONMLSIWAVWWCCY-NYYWCZLTSA-N
XLogP4.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide with MolForge

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Related Compounds

N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 37276622
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
N-cyclopropyl-4-[(E)-3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 39640138
N-cyclopropyl-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 31374778
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30254107
N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9417172
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691
N-cyclopropyl-4-[(E)-3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 134048504

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide (CID 35678805) is N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is ONMLSIWAVWWCCY-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-27(13-20(28)25-17-9-10-18(23)19(24)12-17)21(29)11-4-14-2-5-15(6-3-14)22(30)26-16-7-8-16/h2-6,9-12,16H,7-8,13H2,1H3,(H,25,28)(H,26,30)/b11-4+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 446.33 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 35678805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).