2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C29H35N3O3 — CID 121469183

IUPAC2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCCCCN(CCCC)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H35N3O3/c1-4-6-18-32(19-7-5-2)27-17-14-22(24-10-8-9-11-25(24)28(33)34)20-26(27)31-29(35)30-23-15-12-21(3)13-16-23/h8-17,20H,4-7,18-19H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeyHNSMIFNLCFFKDF-UHFFFAOYSA-N
MW473.62 g/mol
LogP7.41
Rot. Bonds11

About 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469183) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469183
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCCCCN(CCCC)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H35N3O3/c1-4-6-18-32(19-7-5-2)27-17-14-22(24-10-8-9-11-25(24)28(33)34)20-26(27)31-29(35)30-23-15-12-21(3)13-16-23/h8-17,20H,4-7,18-19H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeyHNSMIFNLCFFKDF-UHFFFAOYSA-N
XLogP7.41
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469183) is 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is CCCCN(CCCC)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is HNSMIFNLCFFKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-4-6-18-32(19-7-5-2)27-17-14-22(24-10-8-9-11-25(24)28(33)34)20-26(27)31-29(35)30-23-15-12-21(3)13-16-23/h8-17,20H,4-7,18-19H2,1-3H3,(H,33,34)(H2,30,31,35).
What are the key properties of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 473.62 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).