N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

C25H29N3O3 — CID 78858541

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 78858541) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 78858541
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)c(C)n1Cc1ccccn1
• InChI: InChI=1S/C25H29N3O3/c1-16(2)24(19-8-9-22-23(14-19)31-12-11-30-22)27-25(29)21-13-17(3)28(18(21)4)15-20-7-5-6-10-26-20/h5-10,13-14,16,24H,11-12,15H2,1-4H3,(H,27,29)
• InChIKey: KMIZVCXRBTUWPK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (CID 78858541) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)c(C)n1Cc1ccccn1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?

The InChIKey is KMIZVCXRBTUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)24(19-8-9-22-23(14-19)31-12-11-30-22)27-25(29)21-13-17(3)28(18(21)4)15-20-7-5-6-10-26-20/h5-10,13-14,16,24H,11-12,15H2,1-4H3,(H,27,29).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78858541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).