cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide

C28H31NO2 — CID 86595093

IUPACcis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCC[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c1-21(23-12-6-3-7-13-23)29-28(30)27-15-9-8-14-26(27)24-16-18-25(19-17-24)31-20-22-10-4-2-5-11-22/h2-7,10-13,16-19,21,26-27H,8-9,14-15,20H2,1H3,(H,29,30)/t21-,26-,27-/m0/s1
InChIKeyMOARQVFBHZFPAY-PUUVEUEGSA-N
MW413.56 g/mol
LogP6.42
Rot. Bonds7

About cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 86595093) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
PubChem CID86595093
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Namecis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCC[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c1-21(23-12-6-3-7-13-23)29-28(30)27-15-9-8-14-26(27)24-16-18-25(19-17-24)31-20-22-10-4-2-5-11-22/h2-7,10-13,16-19,21,26-27H,8-9,14-15,20H2,1H3,(H,29,30)/t21-,26-,27-/m0/s1
InChIKeyMOARQVFBHZFPAY-PUUVEUEGSA-N
XLogP6.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride
CID 159407663
N-methyl-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 56787945
trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90904357
2-amino-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 79001242
cis-(1R,2R)-2-ethyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 134523880
cis-(1R,2R)-2-ethyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 134523878
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
N-(3-aminobutyl)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119496644
2-amino-N-[(1S)-1-phenylethyl]cyclopentane-1-carboxamide
CID 64851455
2-(aminomethyl)-N-[(1R)-1-phenylethyl]cyclopentane-1-carboxamide
CID 79025906
(1S)-1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 7145250
N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide
CID 142142230

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide (CID 86595093) is cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide is C[C@H](NC(=O)[C@H]1CCCC[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is MOARQVFBHZFPAY-PUUVEUEGSA-N. The full InChI is InChI=1S/C28H31NO2/c1-21(23-12-6-3-7-13-23)29-28(30)27-15-9-8-14-26(27)24-16-18-25(19-17-24)31-20-22-10-4-2-5-11-22/h2-7,10-13,16-19,21,26-27H,8-9,14-15,20H2,1H3,(H,29,30)/t21-,26-,27-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 86595093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).