methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate

C23H20N2O4 — CID 28640040

IUPACmethyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C23H20N2O4/c1-29-23(28)19-9-5-8-18(14-19)22(27)25-20-12-10-17(11-13-20)21(26)24-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,24,26)(H,25,27)
InChIKeyKHYLLOUWQYMDRQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.66
Rot. Bonds6

About methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate

methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate (PubChem CID 28640040) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
PubChem CID28640040
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namemethyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C23H20N2O4/c1-29-23(28)19-9-5-8-18(14-19)22(27)25-20-12-10-17(11-13-20)21(26)24-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,24,26)(H,25,27)
InChIKeyKHYLLOUWQYMDRQ-UHFFFAOYSA-N
XLogP3.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
methyl 4-[[6-(benzylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109097311
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
4-N-(3-acetamidophenyl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046750
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate (CID 28640040) is methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate?
The InChIKey is KHYLLOUWQYMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-29-23(28)19-9-5-8-18(14-19)22(27)25-20-12-10-17(11-13-20)21(26)24-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate?
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 28640040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).