N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide

C24H27N3O3 — CID 37276622

IUPACN-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C24H27N3O3/c1-16-5-4-6-17(2)23(16)26-21(28)15-27(3)22(29)14-9-18-7-10-19(11-8-18)24(30)25-20-12-13-20/h4-11,14,20H,12-13,15H2,1-3H3,(H,25,30)(H,26,28)/b14-9+
InChIKeyLNVXZZSTOGUDOL-NTEUORMPSA-N
MW405.50 g/mol
LogP3.31
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 37276622) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID37276622
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C24H27N3O3/c1-16-5-4-6-17(2)23(16)26-21(28)15-27(3)22(29)14-9-18-7-10-19(11-8-18)24(30)25-20-12-13-20/h4-11,14,20H,12-13,15H2,1-3H3,(H,25,30)(H,26,28)/b14-9+
InChIKeyLNVXZZSTOGUDOL-NTEUORMPSA-N
XLogP3.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35678805
N-cyclopropyl-4-[(E)-3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 39640138
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
CID 55566510
(E)-N-methyl-3-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 9219295
N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexa-2,4-dienamide
CID 78784454
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 8503568
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide (CID 37276622) is N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is LNVXZZSTOGUDOL-NTEUORMPSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-5-4-6-17(2)23(16)26-21(28)15-27(3)22(29)14-9-18-7-10-19(11-8-18)24(30)25-20-12-13-20/h4-11,14,20H,12-13,15H2,1-3H3,(H,25,30)(H,26,28)/b14-9+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.31, 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-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 37276622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).