2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol

C31H39N7O5 — CID 143213103

About 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol

2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol (PubChem CID 143213103) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol.

Molecular Properties

• Compound Name: 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol
• PubChem CID: 143213103
• Molecular Formula: C31H39N7O5
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.30
• IUPAC Name: 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol
• SMILES: C=CO.[H]/N=C(\N)c1ccc(NC(C(=C)NNC(=O)c2ccncc2C)c2ccc(OCC(=O)N(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C29H35N7O4.C2H4O/c1-6-39-25-15-21(9-12-24(25)40-17-26(37)36(4)5)27(33-22-10-7-20(8-11-22)28(30)31)19(3)34-35-29(38)23-13-14-32-16-18(23)2;1-2-3/h7-16,27,33-34H,3,6,17H2,1-2,4-5H3,(H3,30,31)(H,35,38);2-3H,1H2
• InChIKey: WWIGKOOJTIIJIN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 174.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol?

The IUPAC name of 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol (CID 143213103) is 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol.

What is the SMILES notation for 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol?

The canonical SMILES for 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol is C=CO.[H]/N=C(\N)c1ccc(NC(C(=C)NNC(=O)c2ccncc2C)c2ccc(OCC(=O)N(C)C)c(OCC)c2)cc1.

What is the InChIKey of 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol?

The InChIKey is WWIGKOOJTIIJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4.C2H4O/c1-6-39-25-15-21(9-12-24(25)40-17-26(37)36(4)5)27(33-22-10-7-20(8-11-22)28(30)31)19(3)34-35-29(38)23-13-14-32-16-18(23)2;1-2-3/h7-16,27,33-34H,3,6,17H2,1-2,4-5H3,(H3,30,31)(H,35,38);2-3H,1H2.

What are the key properties of 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol?

2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol has a molecular weight of 589.70 g/mol, XLogP of 3.83, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-carbamimidoylanilino)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]prop-2-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide;ethenol is sourced from PubChem (CID 143213103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).