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

C17H35N5O3 — CID 140900437

IUPAC1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCCCCO)N2)C1
InChIInChI=1S/C17H35N5O3/c1-12-10-15(18-8-3-4-9-23)21-16(19-12)22-17(24)20-13-6-5-7-14(11-13)25-2/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyVRXVCYKWJWPQNA-UHFFFAOYSA-N
MW357.50 g/mol
LogP0.19
Rot. Bonds8

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

1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (PubChem CID 140900437) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
PubChem CID140900437
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Name1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCCCCO)N2)C1
InChIInChI=1S/C17H35N5O3/c1-12-10-15(18-8-3-4-9-23)21-16(19-12)22-17(24)20-13-6-5-7-14(11-13)25-2/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyVRXVCYKWJWPQNA-UHFFFAOYSA-N
XLogP0.19
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 ≤ 50.19
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-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900405
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900462
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900502
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900558
1-[4-[(2,2-Difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900588
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-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900439
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-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (CID 140900437) is 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is COC1CCCC(NC(=O)NC2NC(C)CC(NCCCCO)N2)C1.
What is the InChIKey of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The InChIKey is VRXVCYKWJWPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3/c1-12-10-15(18-8-3-4-9-23)21-16(19-12)22-17(24)20-13-6-5-7-14(11-13)25-2/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea has a molecular weight of 357.50 g/mol, XLogP of 0.19, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is sourced from PubChem (CID 140900437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).