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

C17H35N5O3 — CID 140900430

IUPAC1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NC2NC(C)CC(NCCOCCO)N2)CC1
InChIInChI=1S/C17H35N5O3/c1-12-3-5-14(6-4-12)20-17(24)22-16-19-13(2)11-15(21-16)18-7-9-25-10-8-23/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyLLZLOEZGXPBSFV-UHFFFAOYSA-N
MW357.50 g/mol
LogP0.04
Rot. Bonds8

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

1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea (PubChem CID 140900430) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
PubChem CID140900430
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Name1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NC2NC(C)CC(NCCOCCO)N2)CC1
InChIInChI=1S/C17H35N5O3/c1-12-3-5-14(6-4-12)20-17(24)22-16-19-13(2)11-15(21-16)18-7-9-25-10-8-23/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyLLZLOEZGXPBSFV-UHFFFAOYSA-N
XLogP0.04
TPSA106.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900417
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900431
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900537
1-(2-Cyclohexylethyl)-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)urea
CID 70023343
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900406
1-(3,4-Dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900411
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900412
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900443
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900468
1-(3,4-Dimethylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900477
1-(3,4-Dimethylcyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900499
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea (CID 140900430) is 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)NC2NC(C)CC(NCCOCCO)N2)CC1.
What is the InChIKey of 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea?
The InChIKey is LLZLOEZGXPBSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3/c1-12-3-5-14(6-4-12)20-17(24)22-16-19-13(2)11-15(21-16)18-7-9-25-10-8-23/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea?
1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea has a molecular weight of 357.50 g/mol, XLogP of 0.04, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 140900430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).