2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C26H41ClN4O4 — CID 68710025

About 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 68710025) has the molecular formula C26H41ClN4O4 and a molecular weight of 509.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68710025
• Molecular Formula: C26H41ClN4O4
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H](C(OCCNC(=O)O)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C26H41ClN4O4/c1-28-17-23(15-19-7-3-2-4-8-19)30-25(32)31-13-6-10-21(18-31)24(35-14-12-29-26(33)34)20-9-5-11-22(27)16-20/h5,9,11,16,19,21,23-24,28-29H,2-4,6-8,10,12-15,17-18H2,1H3,(H,30,32)(H,33,34)/t21-,23+,24?/m1/s1
• InChIKey: PSTJCNCYVMPQOU-RZVHPXSESA-N
• XLogP: 4.65
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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]ethylcarbamic acid?

The IUPAC name of 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 68710025) is 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

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

The canonical SMILES for 2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H](C(OCCNC(=O)O)c2cccc(Cl)c2)C1.

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

The InChIKey is PSTJCNCYVMPQOU-RZVHPXSESA-N. The full InChI is InChI=1S/C26H41ClN4O4/c1-28-17-23(15-19-7-3-2-4-8-19)30-25(32)31-13-6-10-21(18-31)24(35-14-12-29-26(33)34)20-9-5-11-22(27)16-20/h5,9,11,16,19,21,23-24,28-29H,2-4,6-8,10,12-15,17-18H2,1H3,(H,30,32)(H,33,34)/t21-,23+,24?/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]ethylcarbamic acid?

2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 509.09 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 4 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]ethylcarbamic acid is sourced from PubChem (CID 68710025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).