N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide

C26H28N4O4 — CID 23880697

About N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide

N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23880697) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 23880697
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide
• SMILES: CC(C)(CN)CN(Cc1ccc(NC(=O)c2cccnc2)cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O4/c1-26(2,15-27)16-30(25(32)19-7-10-22-23(12-19)34-17-33-22)14-18-5-8-21(9-6-18)29-24(31)20-4-3-11-28-13-20/h3-13H,14-17,27H2,1-2H3,(H,29,31)
• InChIKey: QRQZFZRJOFUUIP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide (CID 23880697) is N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide is CC(C)(CN)CN(Cc1ccc(NC(=O)c2cccnc2)cc1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide?

The InChIKey is QRQZFZRJOFUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-26(2,15-27)16-30(25(32)19-7-10-22-23(12-19)34-17-33-22)14-18-5-8-21(9-6-18)29-24(31)20-4-3-11-28-13-20/h3-13H,14-17,27H2,1-2H3,(H,29,31).

What are the key properties of N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide?

N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23880697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).