1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine

C27H31ClN4O4 — CID 174481282

About 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine

1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine (PubChem CID 174481282) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine
• PubChem CID: 174481282
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine
• SMILES: CCCCc1c(-c2ccccc2)nnc(Cl)c1CN(CC1COCO1)C(N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31ClN4O4/c1-2-3-9-21-22(26(28)31-30-25(21)18-7-5-4-6-8-18)14-32(13-20-15-33-16-34-20)27(29)19-10-11-23-24(12-19)36-17-35-23/h4-8,10-12,20,27H,2-3,9,13-17,29H2,1H3
• InChIKey: FYLCDQBXTDEJLM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 91.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine (CID 174481282) is 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine is CCCCc1c(-c2ccccc2)nnc(Cl)c1CN(CC1COCO1)C(N)c1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine?

The InChIKey is FYLCDQBXTDEJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-2-3-9-21-22(26(28)31-30-25(21)18-7-5-4-6-8-18)14-32(13-20-15-33-16-34-20)27(29)19-10-11-23-24(12-19)36-17-35-23/h4-8,10-12,20,27H,2-3,9,13-17,29H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine?

1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine has a molecular weight of 511.02 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N'-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-N'-(1,3-dioxolan-4-ylmethyl)methanediamine is sourced from PubChem (CID 174481282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).