methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate

C29H32ClN3O5 — CID 98159469

About methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 98159469) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
• PubChem CID: 98159469
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCN(C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C29H32ClN3O5/c1-36-24-7-5-6-21(18-24)20-38-27(22-10-12-23(30)13-11-22)19-32-14-16-33(17-15-32)29(35)31-26-9-4-3-8-25(26)28(34)37-2/h3-13,18,27H,14-17,19-20H2,1-2H3,(H,31,35)/t27-/m0/s1
• InChIKey: LGTPLPVYTOBYJN-MHZLTWQESA-N
• XLogP: 5.24
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate (CID 98159469) is methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?

The InChIKey is LGTPLPVYTOBYJN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-36-24-7-5-6-21(18-24)20-38-27(22-10-12-23(30)13-11-22)19-32-14-16-33(17-15-32)29(35)31-26-9-4-3-8-25(26)28(34)37-2/h3-13,18,27H,14-17,19-20H2,1-2H3,(H,31,35)/t27-/m0/s1.

What are the key properties of methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?

methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 538.04 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 98159469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).