2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine

C18H26N4O — CID 95136028

IUPAC2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESC[C@@H]1CCCC[C@@H]1OCCNCc1cn[nH]c1-c1cccnc1
InChIInChI=1S/C18H26N4O/c1-14-5-2-3-7-17(14)23-10-9-20-12-16-13-21-22-18(16)15-6-4-8-19-11-15/h4,6,8,11,13-14,17,20H,2-3,5,7,9-10,12H2,1H3,(H,21,22)/t14-,17+/m1/s1
InChIKeyIEULIWPVPQGWJI-PBHICJAKSA-N
MW314.43 g/mol
LogP3.16
Rot. Bonds7

About 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine

2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 95136028) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID95136028
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESC[C@@H]1CCCC[C@@H]1OCCNCc1cn[nH]c1-c1cccnc1
InChIInChI=1S/C18H26N4O/c1-14-5-2-3-7-17(14)23-10-9-20-12-16-13-21-22-18(16)15-6-4-8-19-11-15/h4,6,8,11,13-14,17,20H,2-3,5,7,9-10,12H2,1H3,(H,21,22)/t14-,17+/m1/s1
InChIKeyIEULIWPVPQGWJI-PBHICJAKSA-N
XLogP3.16
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine with MolForge

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Related Compounds

[(4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-pyridin-2-yl}phenyl)-methyl]tetrahydro-2H-pyran-4-ylamine
CID 10201693
N-(4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzyl)tetrahydro-2H-pyran-3-amine
CID 45487422
4-[3-(Piperidin-4-yl)-1H-pyrazol-5-yl]pyridine
CID 46937430
3-[4-[3-(4-Fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholine
CID 53357600
(3S)-3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]morpholin-4-ium
CID 78225546
3-(5-piperidin-4-yl-1H-pyrazol-3-yl)pyridine
CID 18619733
2-methyl-4-(5-piperidin-4-yl-1H-pyrazol-3-yl)pyridine
CID 176376055
2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine
CID 58612163
(3s)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}morpholine
CID 71710906
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(pyridin-4-ylmethyl)amino]butan-1-ol
CID 46996630
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]propan-1-amine
CID 51110161
1-[[(1-Methyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 52868619

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine (CID 95136028) is 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine is C[C@@H]1CCCC[C@@H]1OCCNCc1cn[nH]c1-c1cccnc1.
What is the InChIKey of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is IEULIWPVPQGWJI-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26N4O/c1-14-5-2-3-7-17(14)23-10-9-20-12-16-13-21-22-18(16)15-6-4-8-19-11-15/h4,6,8,11,13-14,17,20H,2-3,5,7,9-10,12H2,1H3,(H,21,22)/t14-,17+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine?
2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 314.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95136028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).