2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid

C25H39ClN4O5 — CID 68709348

About 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid

2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid (PubChem CID 68709348) has the molecular formula C25H39ClN4O5 and a molecular weight of 511.06 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68709348
• Molecular Formula: C25H39ClN4O5
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCOC(C(OCCNC(=O)O)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C25H39ClN4O5/c1-27-16-21(14-18-6-3-2-4-7-18)29-24(31)30-11-13-34-22(17-30)23(35-12-10-28-25(32)33)19-8-5-9-20(26)15-19/h5,8-9,15,18,21-23,27-28H,2-4,6-7,10-14,16-17H2,1H3,(H,29,31)(H,32,33)
• InChIKey: OUCHEFSFFAZJFD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
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)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid (CID 68709348) is 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid is CNCC(CC1CCCCC1)NC(=O)N1CCOC(C(OCCNC(=O)O)c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The InChIKey is OUCHEFSFFAZJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN4O5/c1-27-16-21(14-18-6-3-2-4-7-18)29-24(31)30-11-13-34-22(17-30)23(35-12-10-28-25(32)33)19-8-5-9-20(26)15-19/h5,8-9,15,18,21-23,27-28H,2-4,6-7,10-14,16-17H2,1H3,(H,29,31)(H,32,33).

What are the key properties of 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid has a molecular weight of 511.06 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68709348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).