3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid

C29H32N2O3 — CID 91016390

IUPAC3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid
SMILESCC(C)CN(C(=O)c1ccc(C2CCN(c3cccc(C(=O)O)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-21(2)20-31(26-8-4-3-5-9-26)28(32)24-13-11-22(12-14-24)23-15-17-30(18-16-23)27-10-6-7-25(19-27)29(33)34/h3-14,19,21,23H,15-18,20H2,1-2H3,(H,33,34)
InChIKeyIYTYIBWRQXSOFA-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.07
Rot. Bonds7

About 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid

3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid (PubChem CID 91016390) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid
PubChem CID91016390
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid
SMILESCC(C)CN(C(=O)c1ccc(C2CCN(c3cccc(C(=O)O)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-21(2)20-31(26-8-4-3-5-9-26)28(32)24-13-11-22(12-14-24)23-15-17-30(18-16-23)27-10-6-7-25(19-27)29(33)34/h3-14,19,21,23H,15-18,20H2,1-2H3,(H,33,34)
InChIKeyIYTYIBWRQXSOFA-UHFFFAOYSA-N
XLogP6.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid (CID 91016390) is 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid is CC(C)CN(C(=O)c1ccc(C2CCN(c3cccc(C(=O)O)c3)CC2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid?
The InChIKey is IYTYIBWRQXSOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21(2)20-31(26-8-4-3-5-9-26)28(32)24-13-11-22(12-14-24)23-15-17-30(18-16-23)27-10-6-7-25(19-27)29(33)34/h3-14,19,21,23H,15-18,20H2,1-2H3,(H,33,34).
What are the key properties of 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid?
3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid has a molecular weight of 456.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-methylpropyl(phenyl)carbamoyl]phenyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 91016390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).