4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide

C26H34N4O4 — CID 31373868

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide (PubChem CID 31373868) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
• PubChem CID: 31373868
• Molecular Formula: C26H34N4O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.26
• IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
• SMILES: COc1ccc([C@@H](CNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCCC2)cc1
• InChI: InChI=1S/C26H34N4O4/c1-32-22-7-5-21(6-8-22)23(29-10-2-3-11-29)17-27-26(31)30-14-12-28(13-15-30)18-20-4-9-24-25(16-20)34-19-33-24/h4-9,16,23H,2-3,10-15,17-19H2,1H3,(H,27,31)/t23-/m1/s1
• InChIKey: JCHLPXMCMACVFI-HSZRJFAPSA-N
• XLogP: 3.09
• TPSA: 66.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide (CID 31373868) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide is COc1ccc([C@@H](CNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCCC2)cc1.

What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

The InChIKey is JCHLPXMCMACVFI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-32-22-7-5-21(6-8-22)23(29-10-2-3-11-29)17-27-26(31)30-14-12-28(13-15-30)18-20-4-9-24-25(16-20)34-19-33-24/h4-9,16,23H,2-3,10-15,17-19H2,1H3,(H,27,31)/t23-/m1/s1.

What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 31373868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).