N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C24H29N3O4 — CID 47093414

About N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 47093414) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 47093414
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC1CCN(Cc2cccc(CNC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)CC1
• InChI: InChI=1S/C24H29N3O4/c1-17-7-9-27(10-8-17)15-19-4-2-3-18(11-19)13-25-23(28)14-26-24(29)20-5-6-21-22(12-20)31-16-30-21/h2-6,11-12,17H,7-10,13-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: FPSBCAKTDMUJOW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 47093414) is N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CC1CCN(Cc2cccc(CNC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)CC1.

What is the InChIKey of N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is FPSBCAKTDMUJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17-7-9-27(10-8-17)15-19-4-2-3-18(11-19)13-25-23(28)14-26-24(29)20-5-6-21-22(12-20)31-16-30-21/h2-6,11-12,17H,7-10,13-16H2,1H3,(H,25,28)(H,26,29).

What are the key properties of N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 47093414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).