[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

C25H25N3O4 — CID 16510879

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O4/c1-27(2)19-15-13-18(14-16-19)26-23(29)17-32-25(31)22-12-8-7-11-21(22)24(30)28(3)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,26,29)
InChIKeyXCNCDVAXCBKZPF-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.82
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16510879) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID16510879
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O4/c1-27(2)19-15-13-18(14-16-19)26-23(29)17-32-25(31)22-12-8-7-11-21(22)24(30)28(3)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,26,29)
InChIKeyXCNCDVAXCBKZPF-UHFFFAOYSA-N
XLogP3.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2706272
[2-oxo-2-(prop-2-enylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2685461
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855185
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16562405
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 46543957
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 7359915
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 16510879) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is CN(C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is XCNCDVAXCBKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-27(2)19-15-13-18(14-16-19)26-23(29)17-32-25(31)22-12-8-7-11-21(22)24(30)28(3)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,26,29).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 431.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16510879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).