1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine

C21H36N4O — CID 129335818

IUPAC1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine
SMILESC[C@@H]1CCC[C@H](N2CCC(N[C@@H]3CCO[C@H](c4cncn4C)C3)CC2)C1
InChIInChI=1S/C21H36N4O/c1-16-4-3-5-19(12-16)25-9-6-17(7-10-25)23-18-8-11-26-21(13-18)20-14-22-15-24(20)2/h14-19,21,23H,3-13H2,1-2H3/t16-,18-,19+,21+/m1/s1
InChIKeyJFDOLJWSLMVYCJ-RBAQFSTRSA-N
MW360.55 g/mol
LogP3.27
Rot. Bonds4

About 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine

1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine (PubChem CID 129335818) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine
PubChem CID129335818
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine
SMILESC[C@@H]1CCC[C@H](N2CCC(N[C@@H]3CCO[C@H](c4cncn4C)C3)CC2)C1
InChIInChI=1S/C21H36N4O/c1-16-4-3-5-19(12-16)25-9-6-17(7-10-25)23-18-8-11-26-21(13-18)20-14-22-15-24(20)2/h14-19,21,23H,3-13H2,1-2H3/t16-,18-,19+,21+/m1/s1
InChIKeyJFDOLJWSLMVYCJ-RBAQFSTRSA-N
XLogP3.27
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine?
The IUPAC name of 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine (CID 129335818) is 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine is C[C@@H]1CCC[C@H](N2CCC(N[C@@H]3CCO[C@H](c4cncn4C)C3)CC2)C1.
What is the InChIKey of 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine?
The InChIKey is JFDOLJWSLMVYCJ-RBAQFSTRSA-N. The full InChI is InChI=1S/C21H36N4O/c1-16-4-3-5-19(12-16)25-9-6-17(7-10-25)23-18-8-11-26-21(13-18)20-14-22-15-24(20)2/h14-19,21,23H,3-13H2,1-2H3/t16-,18-,19+,21+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine?
1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine has a molecular weight of 360.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-methylcyclohexyl]-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]piperidin-4-amine is sourced from PubChem (CID 129335818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).