2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate

C28H45ClN4O4 — CID 68711863

About 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate

2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate (PubChem CID 68711863) has the molecular formula C28H45ClN4O4 and a molecular weight of 537.15 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
• PubChem CID: 68711863
• Molecular Formula: C28H45ClN4O4
• Molecular Weight: 537.15 g/mol
• Exact Mass: 536.31
• IUPAC Name: 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
• SMILES: CCNC(=O)OCCOC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C28H45ClN4O4/c1-3-31-28(35)37-16-15-36-26(22-11-7-13-24(29)18-22)23-12-8-14-33(20-23)27(34)32-25(19-30-2)17-21-9-5-4-6-10-21/h7,11,13,18,21,23,25-26,30H,3-6,8-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,26?/m1/s1
• InChIKey: CWEYHJFMSBSZSD-MXYRDWRVSA-N
• XLogP: 5.12
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.15
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate?

The IUPAC name of 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate (CID 68711863) is 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate.

What is the SMILES notation for 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate?

The canonical SMILES for 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate is CCNC(=O)OCCOC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1.

What is the InChIKey of 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate?

The InChIKey is CWEYHJFMSBSZSD-MXYRDWRVSA-N. The full InChI is InChI=1S/C28H45ClN4O4/c1-3-31-28(35)37-16-15-36-26(22-11-7-13-24(29)18-22)23-12-8-14-33(20-23)27(34)32-25(19-30-2)17-21-9-5-4-6-10-21/h7,11,13,18,21,23,25-26,30H,3-6,8-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,26?/m1/s1.

What are the key properties of 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate?

2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate has a molecular weight of 537.15 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate is sourced from PubChem (CID 68711863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).