4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

C30H36ClN3O6 — CID 98257301

About 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 98257301) has the molecular formula C30H36ClN3O6 and a molecular weight of 570.09 g/mol. Its IUPAC name is 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 98257301
• Molecular Formula: C30H36ClN3O6
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.23
• IUPAC Name: 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cccc([C@@H](CN2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C30H36ClN3O6/c1-36-25-10-6-8-22(16-25)28(40-20-21-7-5-9-23(31)15-21)19-33-11-13-34(14-12-33)30(35)32-24-17-26(37-2)29(39-4)27(18-24)38-3/h5-10,15-18,28H,11-14,19-20H2,1-4H3,(H,32,35)/t28-/m1/s1
• InChIKey: VMKYBMFXTGPRDA-MUUNZHRXSA-N
• XLogP: 5.48
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (CID 98257301) is 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is COc1cccc([C@@H](CN2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)OCc2cccc(Cl)c2)c1.

What is the InChIKey of 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?

The InChIKey is VMKYBMFXTGPRDA-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36ClN3O6/c1-36-25-10-6-8-22(16-25)28(40-20-21-7-5-9-23(31)15-21)19-33-11-13-34(14-12-33)30(35)32-24-17-26(37-2)29(39-4)27(18-24)38-3/h5-10,15-18,28H,11-14,19-20H2,1-4H3,(H,32,35)/t28-/m1/s1.

What are the key properties of 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?

4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 570.09 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 98257301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).