2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide

C26H37N5O3 — CID 117094552

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide (PubChem CID 117094552) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
• PubChem CID: 117094552
• Molecular Formula: C26H37N5O3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.29
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
• SMILES: CC(C)N(CCNC(=O)c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)C(C)C
• InChI: InChI=1S/C26H37N5O3/c1-19(2)31(20(3)4)10-9-28-26(32)22-7-8-27-25(16-22)30-13-11-29(12-14-30)17-21-5-6-23-24(15-21)34-18-33-23/h5-8,15-16,19-20H,9-14,17-18H2,1-4H3,(H,28,32)
• InChIKey: FCDMCIAWPHPMSH-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide (CID 117094552) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide is CC(C)N(CCNC(=O)c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)C(C)C.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide?

The InChIKey is FCDMCIAWPHPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-19(2)31(20(3)4)10-9-28-26(32)22-7-8-27-25(16-22)30-13-11-29(12-14-30)17-21-5-6-23-24(15-21)34-18-33-23/h5-8,15-16,19-20H,9-14,17-18H2,1-4H3,(H,28,32).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 117094552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).