butyl 2-(benzylcarbamoyl)benzoate

C19H21NO3 — CID 2306166

IUPACbutyl 2-(benzylcarbamoyl)benzoate
SMILESCCCCOC(=O)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-2-3-13-23-19(22)17-12-8-7-11-16(17)18(21)20-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,20,21)
InChIKeyLIWLQLHVOQPIGU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.57
Rot. Bonds7

About butyl 2-(benzylcarbamoyl)benzoate

butyl 2-(benzylcarbamoyl)benzoate (PubChem CID 2306166) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is butyl 2-(benzylcarbamoyl)benzoate.

Molecular Properties

Compound Namebutyl 2-(benzylcarbamoyl)benzoate
PubChem CID2306166
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namebutyl 2-(benzylcarbamoyl)benzoate
SMILESCCCCOC(=O)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-2-3-13-23-19(22)17-12-8-7-11-16(17)18(21)20-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,20,21)
InChIKeyLIWLQLHVOQPIGU-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of butyl 2-(benzylcarbamoyl)benzoate?
The IUPAC name of butyl 2-(benzylcarbamoyl)benzoate (CID 2306166) is butyl 2-(benzylcarbamoyl)benzoate.
What is the SMILES notation for butyl 2-(benzylcarbamoyl)benzoate?
The canonical SMILES for butyl 2-(benzylcarbamoyl)benzoate is CCCCOC(=O)c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of butyl 2-(benzylcarbamoyl)benzoate?
The InChIKey is LIWLQLHVOQPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-13-23-19(22)17-12-8-7-11-16(17)18(21)20-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,20,21).
What are the key properties of butyl 2-(benzylcarbamoyl)benzoate?
butyl 2-(benzylcarbamoyl)benzoate has a molecular weight of 311.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(benzylcarbamoyl)benzoate is sourced from PubChem (CID 2306166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).