1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

C18H37N5O3 — CID 140900499

About 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900499) has the molecular formula C18H37N5O3 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900499
• Molecular Formula: C18H37N5O3
• Molecular Weight: 371.53 g/mol
• Exact Mass: 371.29
• IUPAC Name: 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCOCCO)NC(NC(=O)NC2CCC(C)C(C)C2)N1
• InChI: InChI=1S/C18H37N5O3/c1-12-4-5-15(10-13(12)2)21-18(25)23-17-20-14(3)11-16(22-17)19-6-8-26-9-7-24/h12-17,19-20,22,24H,4-11H2,1-3H3,(H2,21,23,25)
• InChIKey: IBVBFVPZDIHZBQ-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 106.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.53
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900499) is 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCOCCO)NC(NC(=O)NC2CCC(C)C(C)C2)N1.

What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is IBVBFVPZDIHZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3/c1-12-4-5-15(10-13(12)2)21-18(25)23-17-20-14(3)11-16(22-17)19-6-8-26-9-7-24/h12-17,19-20,22,24H,4-11H2,1-3H3,(H2,21,23,25).

What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 371.53 g/mol, XLogP of 0.29, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).