4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride

C31H33ClN2O2 — CID 162324135

About 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride

4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride (PubChem CID 162324135) has the molecular formula C31H33ClN2O2 and a molecular weight of 501.07 g/mol. Its IUPAC name is 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
• PubChem CID: 162324135
• Molecular Formula: C31H33ClN2O2
• Molecular Weight: 501.07 g/mol
• Exact Mass: 500.22
• IUPAC Name: 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
• SMILES: C[C@@H](NCC1CCN(c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C31H32N2O2.ClH/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)32-20-26-18-19-33(21-30(26)24-8-3-2-4-9-24)27-16-14-25(15-17-27)31(34)35;/h2-17,22,26,30,32H,18-21H2,1H3,(H,34,35);1H/t22-,26?,30?;/m1./s1
• InChIKey: WQEWITCXJSJODD-GUPHNXQPSA-N
• XLogP: 6.92
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.07
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride?

The IUPAC name of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride (CID 162324135) is 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride is C[C@@H](NCC1CCN(c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12.Cl.

What is the InChIKey of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride?

The InChIKey is WQEWITCXJSJODD-GUPHNXQPSA-N. The full InChI is InChI=1S/C31H32N2O2.ClH/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)32-20-26-18-19-33(21-30(26)24-8-3-2-4-9-24)27-16-14-25(15-17-27)31(34)35;/h2-17,22,26,30,32H,18-21H2,1H3,(H,34,35);1H/t22-,26?,30?;/m1./s1.

What are the key properties of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride?

4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride has a molecular weight of 501.07 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 162324135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).