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

C21H29N3O — CID 126454576

IUPAC(2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine
SMILESCn1cncc1[C@@H]1C[C@H](N[C@H]2CCCC[C@@H]2c2ccccc2)CCO1
InChIInChI=1S/C21H29N3O/c1-24-15-22-14-20(24)21-13-17(11-12-25-21)23-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-4,7-8,14-15,17-19,21,23H,5-6,9-13H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyWGZSAKBIWLMRRS-BNDYYXHWSA-N
MW339.48 g/mol
LogP3.96
Rot. Bonds4

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

(2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine (PubChem CID 126454576) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine.

Molecular Properties

Compound Name(2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine
PubChem CID126454576
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine
SMILESCn1cncc1[C@@H]1C[C@H](N[C@H]2CCCC[C@@H]2c2ccccc2)CCO1
InChIInChI=1S/C21H29N3O/c1-24-15-22-14-20(24)21-13-17(11-12-25-21)23-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-4,7-8,14-15,17-19,21,23H,5-6,9-13H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyWGZSAKBIWLMRRS-BNDYYXHWSA-N
XLogP3.96
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine?
The IUPAC name of (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine (CID 126454576) is (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine.
What is the SMILES notation for (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine?
The canonical SMILES for (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine is Cn1cncc1[C@@H]1C[C@H](N[C@H]2CCCC[C@@H]2c2ccccc2)CCO1.
What is the InChIKey of (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine?
The InChIKey is WGZSAKBIWLMRRS-BNDYYXHWSA-N. The full InChI is InChI=1S/C21H29N3O/c1-24-15-22-14-20(24)21-13-17(11-12-25-21)23-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-4,7-8,14-15,17-19,21,23H,5-6,9-13H2,1H3/t17-,18-,19+,21+/m1/s1.
What are the key properties of (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine?
(2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine has a molecular weight of 339.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1S,2R)-2-phenylcyclohexyl]oxan-4-amine is sourced from PubChem (CID 126454576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).