4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C27H27ClN6O4 — CID 59495486

About 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495486) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495486
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cnccc2Cl)c2ccc(OCC=C)c(OCC=C)c2)cc1
• InChI: InChI=1S/C27H27ClN6O4/c1-3-13-37-22-10-7-18(15-23(22)38-14-4-2)24(32-19-8-5-17(6-9-19)25(29)30)27(36)34-33-26(35)20-16-31-12-11-21(20)28/h3-12,15-16,24,32H,1-2,13-14H2,(H3,29,30)(H,33,35)(H,34,36)
• InChIKey: HEHONDYXDSKMHA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 151.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	3.76
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495486) is 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

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

What is the InChIKey of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is HEHONDYXDSKMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c1-3-13-37-22-10-7-18(15-23(22)38-14-4-2)24(32-19-8-5-17(6-9-19)25(29)30)27(36)34-33-26(35)20-16-31-12-11-21(20)28/h3-12,15-16,24,32H,1-2,13-14H2,(H3,29,30)(H,33,35)(H,34,36).

What are the key properties of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 535.00 g/mol, XLogP of 3.76, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).