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

C17H35N5O2 — CID 140900435

IUPAC1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
SMILESCC1CCCC(NC(=O)NC2NC(C)CC(NCCCCO)N2)C1
InChIInChI=1S/C17H35N5O2/c1-12-6-5-7-14(10-12)20-17(24)22-16-19-13(2)11-15(21-16)18-8-3-4-9-23/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyMJOCMOAIFGIACB-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.81
Rot. Bonds7

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

1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea (PubChem CID 140900435) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
PubChem CID140900435
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Name1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
SMILESCC1CCCC(NC(=O)NC2NC(C)CC(NCCCCO)N2)C1
InChIInChI=1S/C17H35N5O2/c1-12-6-5-7-14(10-12)20-17(24)22-16-19-13(2)11-15(21-16)18-8-3-4-9-23/h12-16,18-19,21,23H,3-11H2,1-2H3,(H2,20,22,24)
InChIKeyMJOCMOAIFGIACB-UHFFFAOYSA-N
XLogP0.81
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(Cyclohexylmethyl)piperidin-4-yl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 75379635
N-[(4,4-dimethylcyclohexyl)methyl]-4-ethyl-4-(hydroxymethyl)piperidine-1-carboxamide
CID 136518771
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900473
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900479
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900523
1-[4-[(2,2-Difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900548
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900554
1-[4-[(2,2-Difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900594
1-(4-Fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 145147106
4-ethyl-4-(hydroxymethyl)-N-[3-(trifluoromethyl)cyclohexyl]piperidine-1-carboxamide
CID 109899884
4-(hydroxymethyl)-N-[3-(trifluoromethyl)cyclohexyl]piperidine-1-carboxamide
CID 110895594
1-(2-Cyclohexylethyl)-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)urea
CID 18621155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea?
The IUPAC name of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea (CID 140900435) is 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea.
What is the SMILES notation for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea?
The canonical SMILES for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea is CC1CCCC(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-methylcyclohexyl)urea?
The InChIKey is MJOCMOAIFGIACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-12-6-5-7-14(10-12)20-17(24)22-16-19-13(2)11-15(21-16)18-8-3-4-9-23/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-methylcyclohexyl)urea?
1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea has a molecular weight of 341.50 g/mol, XLogP of 0.81, 7 rotatable bonds, 6 hydrogen bond donors, and 5 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-methylcyclohexyl)urea is sourced from PubChem (CID 140900435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).