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

C32H33ClN2O3 — CID 66906017

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

4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride (PubChem CID 66906017) has the molecular formula C32H33ClN2O3 and a molecular weight of 529.08 g/mol. Its IUPAC name is 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
• PubChem CID: 66906017
• Molecular Formula: C32H33ClN2O3
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
• SMILES: C[C@@H](NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C32H32N2O3.ClH/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-20-27-18-19-34(21-30(27)24-8-3-2-4-9-24)31(35)25-14-16-26(17-15-25)32(36)37;/h2-17,22,27,30,33H,18-21H2,1H3,(H,36,37);1H/t22-,27?,30?;/m1./s1
• InChIKey: FZFAOJCTIQTSAQ-PAPNCUNTSA-N
• XLogP: 6.56
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	6.56
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-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride (CID 66906017) is 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride.

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

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

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

The InChIKey is FZFAOJCTIQTSAQ-PAPNCUNTSA-N. The full InChI is InChI=1S/C32H32N2O3.ClH/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-20-27-18-19-34(21-30(27)24-8-3-2-4-9-24)31(35)25-14-16-26(17-15-25)32(36)37;/h2-17,22,27,30,33H,18-21H2,1H3,(H,36,37);1H/t22-,27?,30?;/m1./s1.

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

4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride has a molecular weight of 529.08 g/mol, XLogP of 6.56, 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-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride is sourced from PubChem (CID 66906017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).