cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate

C33H50N2O2 — CID 159534838

IUPACcis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1.CC[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2.C16H25N/c1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14;1-3-14-9-7-8-12-16(14)17-13(2)15-10-5-4-6-11-15/h4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3;4-6,10-11,13-14,16-17H,3,7-9,12H2,1-2H3/t13-,15-,16-;13-,14-,16-/m00/s1
InChIKeyMDLPOUYIEQSYFU-CLRCYTGHSA-N
MW506.78 g/mol
LogP7.77
Rot. Bonds9

About cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate

cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate (PubChem CID 159534838) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
PubChem CID159534838
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC Namecis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1.CC[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2.C16H25N/c1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14;1-3-14-9-7-8-12-16(14)17-13(2)15-10-5-4-6-11-15/h4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3;4-6,10-11,13-14,16-17H,3,7-9,12H2,1-2H3/t13-,15-,16-;13-,14-,16-/m00/s1
InChIKeyMDLPOUYIEQSYFU-CLRCYTGHSA-N
XLogP7.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine
CID 58193955
trans-(1S,2R)-2-ethyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 45095253
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 158882423
trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
3-[1-[(2-ethylcyclohexyl)amino]ethyl]phenol
CID 43709481
(1S)-2-[[(1R)-1-phenylethyl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 143582335
ethyl 2-oxo-3-(1-phenylethylamino)piperidine-4-carboxylate
CID 70594026

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate (CID 159534838) is cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1.CC[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1.
What is the InChIKey of cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MDLPOUYIEQSYFU-CLRCYTGHSA-N. The full InChI is InChI=1S/C17H25NO2.C16H25N/c1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14;1-3-14-9-7-8-12-16(14)17-13(2)15-10-5-4-6-11-15/h4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3;4-6,10-11,13-14,16-17H,3,7-9,12H2,1-2H3/t13-,15-,16-;13-,14-,16-/m00/s1.
What are the key properties of cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate?
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 506.78 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 159534838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).