ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate

C33H42N2O2 — CID 68780961

About ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate

ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate (PubChem CID 68780961) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate
• PubChem CID: 68780961
• Molecular Formula: C33H42N2O2
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.32
• IUPAC Name: ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(Cc2ccc(C3CCCC(N[C@H](C)c4cccc5ccccc45)C3)cc2)C1
• InChI: InChI=1S/C33H42N2O2/c1-3-37-33(36)29-12-8-20-35(23-29)22-25-16-18-26(19-17-25)28-11-6-13-30(21-28)34-24(2)31-15-7-10-27-9-4-5-14-32(27)31/h4-5,7,9-10,14-19,24,28-30,34H,3,6,8,11-13,20-23H2,1-2H3/t24-,28?,29?,30?/m1/s1
• InChIKey: DIKFVRWRRYTFHG-URGISGSKSA-N
• XLogP: 6.99
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate (CID 68780961) is ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(C3CCCC(N[C@H](C)c4cccc5ccccc45)C3)cc2)C1.

What is the InChIKey of ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate?

The InChIKey is DIKFVRWRRYTFHG-URGISGSKSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-3-37-33(36)29-12-8-20-35(23-29)22-25-16-18-26(19-17-25)28-11-6-13-30(21-28)34-24(2)31-15-7-10-27-9-4-5-14-32(27)31/h4-5,7,9-10,14-19,24,28-30,34H,3,6,8,11-13,20-23H2,1-2H3/t24-,28?,29?,30?/m1/s1.

What are the key properties of ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate?

ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 498.71 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 68780961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).