2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid

C25H26N2O3 — CID 162648120

IUPAC2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid
SMILESCCCCNC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O3/c1-2-3-17-26-25(30)27(21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24(28)29/h4-16H,2-3,17-18H2,1H3,(H,26,30)(H,28,29)
InChIKeyDWAHFJICKDNNCV-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.57
Rot. Bonds8

About 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid

2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid (PubChem CID 162648120) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid
PubChem CID162648120
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid
SMILESCCCCNC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O3/c1-2-3-17-26-25(30)27(21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24(28)29/h4-16H,2-3,17-18H2,1H3,(H,26,30)(H,28,29)
InChIKeyDWAHFJICKDNNCV-UHFFFAOYSA-N
XLogP5.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid (CID 162648120) is 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid is CCCCNC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid?
The InChIKey is DWAHFJICKDNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-3-17-26-25(30)27(21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24(28)29/h4-16H,2-3,17-18H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid?
2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-(butylcarbamoyl)anilino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162648120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).