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

C28H32ClN3O4 — CID 93017263

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

4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 93017263) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 93017263
• Molecular Formula: C28H32ClN3O4
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.21
• IUPAC Name: 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCN(C[C@@H](OCc3cccc(Cl)c3)c3cccc(OC)c3)CC2)cc1
• InChI: InChI=1S/C28H32ClN3O4/c1-34-25-11-9-24(10-12-25)30-28(33)32-15-13-31(14-16-32)19-27(22-6-4-8-26(18-22)35-2)36-20-21-5-3-7-23(29)17-21/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,30,33)/t27-/m1/s1
• InChIKey: ZDUBOTUBHHRYNR-HHHXNRCGSA-N
• XLogP: 5.46
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 93017263) is 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

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

The canonical SMILES for 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(C[C@@H](OCc3cccc(Cl)c3)c3cccc(OC)c3)CC2)cc1.

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

The InChIKey is ZDUBOTUBHHRYNR-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-34-25-11-9-24(10-12-25)30-28(33)32-15-13-31(14-16-32)19-27(22-6-4-8-26(18-22)35-2)36-20-21-5-3-7-23(29)17-21/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,30,33)/t27-/m1/s1.

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

4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 510.03 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 93017263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).