N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide

C27H29N5O5 — CID 57462963

About N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 57462963) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 57462963
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CN(CCCO)C(=O)NC2=COC(Cc3ccccc3)O2)cn1
• InChI: InChI=1S/C27H29N5O5/c28-21-9-4-5-10-22(21)30-26(34)23-12-11-20(16-29-23)17-32(13-6-14-33)27(35)31-24-18-36-25(37-24)15-19-7-2-1-3-8-19/h1-5,7-12,16,18,25,33H,6,13-15,17,28H2,(H,30,34)(H,31,35)
• InChIKey: ORIXUEQTFMOKAO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide (CID 57462963) is N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(CN(CCCO)C(=O)NC2=COC(Cc3ccccc3)O2)cn1.

What is the InChIKey of N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is ORIXUEQTFMOKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c28-21-9-4-5-10-22(21)30-26(34)23-12-11-20(16-29-23)17-32(13-6-14-33)27(35)31-24-18-36-25(37-24)15-19-7-2-1-3-8-19/h1-5,7-12,16,18,25,33H,6,13-15,17,28H2,(H,30,34)(H,31,35).

What are the key properties of N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[(2-benzyl-1,3-dioxol-4-yl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 57462963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).