1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea

C17H34N6O3 — CID 140900601

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900601) has the molecular formula C17H34N6O3 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900601
• Molecular Formula: C17H34N6O3
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.27
• IUPAC Name: 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCCN)NC(NC(=O)NC2CCC3OCCOC3C2)N1
• InChI: InChI=1S/C17H34N6O3/c1-11-9-15(19-6-2-5-18)22-16(20-11)23-17(24)21-12-3-4-13-14(10-12)26-8-7-25-13/h11-16,19-20,22H,2-10,18H2,1H3,(H2,21,23,24)
• InChIKey: XIFDBMPKZKEHPB-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 121.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900601) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCN)NC(NC(=O)NC2CCC3OCCOC3C2)N1.

What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is XIFDBMPKZKEHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O3/c1-11-9-15(19-6-2-5-18)22-16(20-11)23-17(24)21-12-3-4-13-14(10-12)26-8-7-25-13/h11-16,19-20,22H,2-10,18H2,1H3,(H2,21,23,24).

What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea?

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 370.50 g/mol, XLogP of -0.86, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).