methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

C28H38ClN3O4 — CID 75068159

About methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 75068159) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 75068159
• Molecular Formula: C28H38ClN3O4
• Molecular Weight: 516.08 g/mol
• Exact Mass: 515.26
• IUPAC Name: methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: CNC(CNC(=O)c1cccc(C(OCCNC(=O)OC)c2cccc(Cl)c2)c1)CC1CCCCC1
• InChI: InChI=1S/C28H38ClN3O4/c1-30-25(16-20-8-4-3-5-9-20)19-32-27(33)23-12-6-10-21(17-23)26(22-11-7-13-24(29)18-22)36-15-14-31-28(34)35-2/h6-7,10-13,17-18,20,25-26,30H,3-5,8-9,14-16,19H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: DJJPAKHOMFWRKP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.08
LogP ≤ 5	5.09
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 methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 75068159) is methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is CNC(CNC(=O)c1cccc(C(OCCNC(=O)OC)c2cccc(Cl)c2)c1)CC1CCCCC1.

What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is DJJPAKHOMFWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-30-25(16-20-8-4-3-5-9-20)19-32-27(33)23-12-6-10-21(17-23)26(22-11-7-13-24(29)18-22)36-15-14-31-28(34)35-2/h6-7,10-13,17-18,20,25-26,30H,3-5,8-9,14-16,19H2,1-2H3,(H,31,34)(H,32,33).

What are the key properties of methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 516.08 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 75068159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).