methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate

C27H36ClN3O5 — CID 68725601

About methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 68725601) has the molecular formula C27H36ClN3O5 and a molecular weight of 518.05 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 68725601
• Molecular Formula: C27H36ClN3O5
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.23
• IUPAC Name: methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: CNC(C1CCOCC1)C(C)NC(=O)c1cccc(C(OCCNC(=O)OC)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C27H36ClN3O5/c1-18(24(29-2)19-10-13-35-14-11-19)31-26(32)22-8-4-6-20(16-22)25(21-7-5-9-23(28)17-21)36-15-12-30-27(33)34-3/h4-9,16-19,24-25,29H,10-15H2,1-3H3,(H,30,33)(H,31,32)
• InChIKey: MITLNQGGXWAPSK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 68725601) is methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate is CNC(C1CCOCC1)C(C)NC(=O)c1cccc(C(OCCNC(=O)OC)c2cccc(Cl)c2)c1.

What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is MITLNQGGXWAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O5/c1-18(24(29-2)19-10-13-35-14-11-19)31-26(32)22-8-4-6-20(16-22)25(21-7-5-9-23(28)17-21)36-15-12-30-27(33)34-3/h4-9,16-19,24-25,29H,10-15H2,1-3H3,(H,30,33)(H,31,32).

What are the key properties of methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 518.05 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68725601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).