(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine

C21H29N3O — CID 129474553

IUPAC(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine
SMILESC[C@@H]1C[C@@H](N[C@H]2CCO[C@@H]2c2nccn2C)C[C@H](c2ccccc2)C1
InChIInChI=1S/C21H29N3O/c1-15-12-17(16-6-4-3-5-7-16)14-18(13-15)23-19-8-11-25-20(19)21-22-9-10-24(21)2/h3-7,9-10,15,17-20,23H,8,11-14H2,1-2H3/t15-,17+,18+,19-,20-/m0/s1
InChIKeyNJPRDARFMGDSGD-VRCPBSEVSA-N
MW339.48 g/mol
LogP3.81
Rot. Bonds4

About (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine (PubChem CID 129474553) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine
PubChem CID129474553
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine
SMILESC[C@@H]1C[C@@H](N[C@H]2CCO[C@@H]2c2nccn2C)C[C@H](c2ccccc2)C1
InChIInChI=1S/C21H29N3O/c1-15-12-17(16-6-4-3-5-7-16)14-18(13-15)23-19-8-11-25-20(19)21-22-9-10-24(21)2/h3-7,9-10,15,17-20,23H,8,11-14H2,1-2H3/t15-,17+,18+,19-,20-/m0/s1
InChIKeyNJPRDARFMGDSGD-VRCPBSEVSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-(1,3-diphenylpropan-2-yl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 154794407
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1-(1,3-thiazol-2-yl)piperidin-4-amine
CID 128973363
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 128970823
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine
CID 129001362
(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid
CID 124709720
(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide
CID 129333968
N,3-dimethyl-5-phenylcyclohexan-1-amine
CID 115707725
(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 167859869
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxane-2-carboxamide
CID 128970459
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128971716
4-methoxy-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]pyrimidin-2-amine
CID 167925059

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine?
The IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine (CID 129474553) is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine is C[C@@H]1C[C@@H](N[C@H]2CCO[C@@H]2c2nccn2C)C[C@H](c2ccccc2)C1.
What is the InChIKey of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine?
The InChIKey is NJPRDARFMGDSGD-VRCPBSEVSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15-12-17(16-6-4-3-5-7-16)14-18(13-15)23-19-8-11-25-20(19)21-22-9-10-24(21)2/h3-7,9-10,15,17-20,23H,8,11-14H2,1-2H3/t15-,17+,18+,19-,20-/m0/s1.
What are the key properties of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine?
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine has a molecular weight of 339.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1R,3S,5R)-3-methyl-5-phenylcyclohexyl]oxolan-3-amine is sourced from PubChem (CID 129474553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).