methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate

C25H25N3O4 — CID 54842086

IUPACmethyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O4/c1-28(17-18-7-4-3-5-8-18)24(30)20-9-6-10-22(15-20)26-16-23(29)27-21-13-11-19(12-14-21)25(31)32-2/h3-15,26H,16-17H2,1-2H3,(H,27,29)
InChIKeyIUNIYXNRGBTPSG-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.80
Rot. Bonds8

About methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate

methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate (PubChem CID 54842086) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
PubChem CID54842086
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Namemethyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O4/c1-28(17-18-7-4-3-5-8-18)24(30)20-9-6-10-22(15-20)26-16-23(29)27-21-13-11-19(12-14-21)25(31)32-2/h3-15,26H,16-17H2,1-2H3,(H,27,29)
InChIKeyIUNIYXNRGBTPSG-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54841952
N-benzyl-3-[[2-[4-(tert-butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54842043
N-benzyl-N-methyl-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54841824
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-benzyl-N-methylbenzamide
CID 54831451
N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842111
3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54842144
N-benzyl-3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842189
N-benzyl-3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide
CID 54816242
3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833586
N-benzyl-3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-methylbenzamide
CID 54813258
N-benzyl-N-methyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54841930
N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54841033

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate (CID 54842086) is methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate?
The InChIKey is IUNIYXNRGBTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-28(17-18-7-4-3-5-8-18)24(30)20-9-6-10-22(15-20)26-16-23(29)27-21-13-11-19(12-14-21)25(31)32-2/h3-15,26H,16-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate?
methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate has a molecular weight of 431.49 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54842086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).