4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid

C22H22N2O3 — CID 20787975

IUPAC4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid
SMILESCCCCN(C(=O)Nc1cccc2ccccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-15-24(18-13-11-17(12-14-18)21(25)26)22(27)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-14H,2-3,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyIWNBMHFTSFIJMN-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.38
Rot. Bonds6

About 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid

4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid (PubChem CID 20787975) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid
PubChem CID20787975
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid
SMILESCCCCN(C(=O)Nc1cccc2ccccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-15-24(18-13-11-17(12-14-18)21(25)26)22(27)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-14H,2-3,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyIWNBMHFTSFIJMN-UHFFFAOYSA-N
XLogP5.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid?
The IUPAC name of 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid (CID 20787975) is 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid.
What is the SMILES notation for 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid?
The canonical SMILES for 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid is CCCCN(C(=O)Nc1cccc2ccccc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid?
The InChIKey is IWNBMHFTSFIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-3-15-24(18-13-11-17(12-14-18)21(25)26)22(27)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-14H,2-3,15H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid?
4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid is sourced from PubChem (CID 20787975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).