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

C19H38N6O — CID 153299869

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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 153299869) has the molecular formula C19H38N6O and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 153299869
• Molecular Formula: C19H38N6O
• Molecular Weight: 366.55 g/mol
• Exact Mass: 366.31
• IUPAC Name: 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCCN)NC(NC(=O)NC2CCC3CCCCC3C2)N1
• InChI: InChI=1S/C19H38N6O/c1-13-11-17(21-10-4-9-20)24-18(22-13)25-19(26)23-16-8-7-14-5-2-3-6-15(14)12-16/h13-18,21-22,24H,2-12,20H2,1H3,(H2,23,25,26)
• InChIKey: PCIKDZVNEUOXOL-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 103.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.55
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 153299869) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCN)NC(NC(=O)NC2CCC3CCCCC3C2)N1.

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

The InChIKey is PCIKDZVNEUOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O/c1-13-11-17(21-10-4-9-20)24-18(22-13)25-19(26)23-16-8-7-14-5-2-3-6-15(14)12-16/h13-18,21-22,24H,2-12,20H2,1H3,(H2,23,25,26).

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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 366.55 g/mol, XLogP of 1.16, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 153299869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).