ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate

C24H25N3O3 — CID 66552711

IUPACethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate
SMILESCCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C24H25N3O3/c1-3-30-23(28)19-9-7-8-18(16-19)17-25-20-12-14-22(15-13-20)27(2)24(29)26-21-10-5-4-6-11-21/h4-16,25H,3,17H2,1-2H3,(H,26,29)
InChIKeyIRROUJPHZPIWBN-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.14
Rot. Bonds7

About ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate

ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate (PubChem CID 66552711) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate
PubChem CID66552711
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nameethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate
SMILESCCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C24H25N3O3/c1-3-30-23(28)19-9-7-8-18(16-19)17-25-20-12-14-22(15-13-20)27(2)24(29)26-21-10-5-4-6-11-21/h4-16,25H,3,17H2,1-2H3,(H,26,29)
InChIKeyIRROUJPHZPIWBN-UHFFFAOYSA-N
XLogP5.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
ethyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)amino]benzoate
CID 970289
Ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate
CID 3221049
4-[5-(2-Phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoic acid ethyl ester
CID 980466
Methyl 4-[(morpholine-4-carbonyl)amino]benzoate
CID 645276
Methyl 4-(3,3-diethylureido)benzoate
CID 890342
Ethyl 4-(piperidine-1-carbonylamino)benzoate
CID 2930438
Benzyl 4-(4-(dimethylamino)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090147
Ethyl 4-{[(4-benzyl-1-piperazinyl)carbonyl]amino}benzoate
CID 3726372
Ethyl 4-(3-benzylureido)benzoate
CID 6457861
Methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16738376
Methyl 4-(3-(1-propionylpiperidin-4-yl)ureido)benzoate
CID 49783009

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate?
The IUPAC name of ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate (CID 66552711) is ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate?
The canonical SMILES for ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate is CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate?
The InChIKey is IRROUJPHZPIWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-30-23(28)19-9-7-8-18(16-19)17-25-20-12-14-22(15-13-20)27(2)24(29)26-21-10-5-4-6-11-21/h4-16,25H,3,17H2,1-2H3,(H,26,29).
What are the key properties of ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate?
ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate is sourced from PubChem (CID 66552711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).