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

C17H35N5O4 — CID 140900528

IUPAC1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
SMILESCOC1CCC(NC(=O)NC2NC(C)CC(NCCOCCO)N2)CC1
InChIInChI=1S/C17H35N5O4/c1-12-11-15(18-7-9-26-10-8-23)21-16(19-12)22-17(24)20-13-3-5-14(25-2)6-4-13/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyRXRXZCRPWYWVFS-UHFFFAOYSA-N
MW373.50 g/mol
LogP-0.58
Rot. Bonds9

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

1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea (PubChem CID 140900528) has the molecular formula C17H35N5O4 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
PubChem CID140900528
Molecular FormulaC17H35N5O4
Molecular Weight373.50 g/mol
Exact Mass373.27
IUPAC Name1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
SMILESCOC1CCC(NC(=O)NC2NC(C)CC(NCCOCCO)N2)CC1
InChIInChI=1S/C17H35N5O4/c1-12-11-15(18-7-9-26-10-8-23)21-16(19-12)22-17(24)20-13-3-5-14(25-2)6-4-13/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyRXRXZCRPWYWVFS-UHFFFAOYSA-N
XLogP-0.58
TPSA115.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900407
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900505
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900401
1-[4-(Butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900438
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900451
1-(4-Methoxycyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900493
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900495
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900503
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900520
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900533
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900611
1-[4-[3-(Dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea
CID 142295305

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea (CID 140900528) is 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea is COC1CCC(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-methoxycyclohexyl)urea?
The InChIKey is RXRXZCRPWYWVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O4/c1-12-11-15(18-7-9-26-10-8-23)21-16(19-12)22-17(24)20-13-3-5-14(25-2)6-4-13/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-methoxycyclohexyl)urea?
1-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea has a molecular weight of 373.50 g/mol, XLogP of -0.58, 9 rotatable bonds, 6 hydrogen bond donors, and 7 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-methoxycyclohexyl)urea is sourced from PubChem (CID 140900528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).