2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid

C27H30N2O2 — CID 91519380

IUPAC2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCc2ccccc2C2CCCNC2)cc1
InChIInChI=1S/C27H30N2O2/c30-27(31)25-12-3-4-13-26(25)29-23-16-14-20(15-17-23)7-5-9-21-8-1-2-11-24(21)22-10-6-18-28-19-22/h1-4,8,11-17,22,28-29H,5-7,9-10,18-19H2,(H,30,31)
InChIKeyVCAIZGDUDMWUQV-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.77
Rot. Bonds8

About 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid

2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid (PubChem CID 91519380) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid
PubChem CID91519380
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCc2ccccc2C2CCCNC2)cc1
InChIInChI=1S/C27H30N2O2/c30-27(31)25-12-3-4-13-26(25)29-23-16-14-20(15-17-23)7-5-9-21-8-1-2-11-24(21)22-10-6-18-28-19-22/h1-4,8,11-17,22,28-29H,5-7,9-10,18-19H2,(H,30,31)
InChIKeyVCAIZGDUDMWUQV-UHFFFAOYSA-N
XLogP5.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid (CID 91519380) is 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCCc2ccccc2C2CCCNC2)cc1.
What is the InChIKey of 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid?
The InChIKey is VCAIZGDUDMWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-27(31)25-12-3-4-13-26(25)29-23-16-14-20(15-17-23)7-5-9-21-8-1-2-11-24(21)22-10-6-18-28-19-22/h1-4,8,11-17,22,28-29H,5-7,9-10,18-19H2,(H,30,31).
What are the key properties of 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid?
2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid has a molecular weight of 414.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid is sourced from PubChem (CID 91519380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).