4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C26H29ClN6O4 — CID 11657472

About 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 11657472) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 11657472
• Molecular Formula: C26H29ClN6O4
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.19
• IUPAC Name: 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cnccc2Cl)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C26H29ClN6O4/c1-4-36-22-13-17(7-10-21(22)37-15(2)3)23(31-18-8-5-16(6-9-18)24(28)29)26(35)33-32-25(34)19-14-30-12-11-20(19)27/h5-15,23,31H,4H2,1-3H3,(H3,28,29)(H,32,34)(H,33,35)
• InChIKey: OBPXDWBTEDTKFE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 151.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 11657472) is 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cnccc2Cl)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is OBPXDWBTEDTKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-4-36-22-13-17(7-10-21(22)37-15(2)3)23(31-18-8-5-16(6-9-18)24(28)29)26(35)33-32-25(34)19-14-30-12-11-20(19)27/h5-15,23,31H,4H2,1-3H3,(H3,28,29)(H,32,34)(H,33,35).

What are the key properties of 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 525.01 g/mol, XLogP of 3.82, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 11657472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).