4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid

C27H38N2O4 — CID 24836383

IUPAC4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid
SMILESCCCCN(CCCC)CCCc1ccc(CCOC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H38N2O4/c1-3-5-18-29(19-6-4-2)20-7-8-22-9-11-23(12-10-22)17-21-33-27(32)28-25-15-13-24(14-16-25)26(30)31/h9-16H,3-8,17-21H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyCKGFWUIDVTZARZ-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.01
Rot. Bonds15

About 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid

4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid (PubChem CID 24836383) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid
PubChem CID24836383
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid
SMILESCCCCN(CCCC)CCCc1ccc(CCOC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H38N2O4/c1-3-5-18-29(19-6-4-2)20-7-8-22-9-11-23(12-10-22)17-21-33-27(32)28-25-15-13-24(14-16-25)26(30)31/h9-16H,3-8,17-21H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyCKGFWUIDVTZARZ-UHFFFAOYSA-N
XLogP6.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid (CID 24836383) is 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid is CCCCN(CCCC)CCCc1ccc(CCOC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid?
The InChIKey is CKGFWUIDVTZARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-3-5-18-29(19-6-4-2)20-7-8-22-9-11-23(12-10-22)17-21-33-27(32)28-25-15-13-24(14-16-25)26(30)31/h9-16H,3-8,17-21H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid?
4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid has a molecular weight of 454.61 g/mol, XLogP of 6.01, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid is sourced from PubChem (CID 24836383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).