[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate

C26H23N3O4 — CID 24978929

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1
InChIInChI=1S/C26H23N3O4/c1-17-14-18(2)16-22(15-17)29-25(31)24(19-6-4-3-5-7-19)33-26(32)20-8-10-21(11-9-20)28-23(30)12-13-27/h3-11,14-16,24H,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyNDRIQYLWXNZZNH-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.69
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 24978929) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID24978929
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1
InChIInChI=1S/C26H23N3O4/c1-17-14-18(2)16-22(15-17)29-25(31)24(19-6-4-3-5-7-19)33-26(32)20-8-10-21(11-9-20)28-23(30)12-13-27/h3-11,14-16,24H,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyNDRIQYLWXNZZNH-UHFFFAOYSA-N
XLogP4.69
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 3110120
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 4305010
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 24978929) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is NDRIQYLWXNZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17-14-18(2)16-22(15-17)29-25(31)24(19-6-4-3-5-7-19)33-26(32)20-8-10-21(11-9-20)28-23(30)12-13-27/h3-11,14-16,24H,12H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 441.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 24978929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).