[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate

C34H43N3O5 — CID 6735875

About [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate

[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 6735875) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate
• PubChem CID: 6735875
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(N2CCN(C(=O)OCC3CCCN(Cc4ccc(OC)c(OCc5ccccc5)c4)C3)CC2C)cc1
• InChI: InChI=1S/C34H43N3O5/c1-26-21-36(18-19-37(26)30-12-14-31(39-2)15-13-30)34(38)42-25-29-10-7-17-35(23-29)22-28-11-16-32(40-3)33(20-28)41-24-27-8-5-4-6-9-27/h4-6,8-9,11-16,20,26,29H,7,10,17-19,21-25H2,1-3H3
• InChIKey: WJFVSUWSEYBGEA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?

The IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate (CID 6735875) is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?

The canonical SMILES for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OCC3CCCN(Cc4ccc(OC)c(OCc5ccccc5)c4)C3)CC2C)cc1.

What is the InChIKey of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?

The InChIKey is WJFVSUWSEYBGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-26-21-36(18-19-37(26)30-12-14-31(39-2)15-13-30)34(38)42-25-29-10-7-17-35(23-29)22-28-11-16-32(40-3)33(20-28)41-24-27-8-5-4-6-9-27/h4-6,8-9,11-16,20,26,29H,7,10,17-19,21-25H2,1-3H3.

What are the key properties of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate?

[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 6735875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).