1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol

C27H38N2O2 — CID 11363941

IUPAC1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
SMILESCN(C)[C@H]1CCN(CC(c2ccc(OCc3ccccc3)cc2)C2(O)CCCCC2)C1
InChIInChI=1S/C27H38N2O2/c1-28(2)24-15-18-29(19-24)20-26(27(30)16-7-4-8-17-27)23-11-13-25(14-12-23)31-21-22-9-5-3-6-10-22/h3,5-6,9-14,24,26,30H,4,7-8,15-21H2,1-2H3/t24-,26?/m0/s1
InChIKeyMUVGSTXLQZBKFL-QSAPEBAKSA-N
MW422.61 g/mol
LogP4.68
Rot. Bonds8

About 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol

1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol (PubChem CID 11363941) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
PubChem CID11363941
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
SMILESCN(C)[C@H]1CCN(CC(c2ccc(OCc3ccccc3)cc2)C2(O)CCCCC2)C1
InChIInChI=1S/C27H38N2O2/c1-28(2)24-15-18-29(19-24)20-26(27(30)16-7-4-8-17-27)23-11-13-25(14-12-23)31-21-22-9-5-3-6-10-22/h3,5-6,9-14,24,26,30H,4,7-8,15-21H2,1-2H3/t24-,26?/m0/s1
InChIKeyMUVGSTXLQZBKFL-QSAPEBAKSA-N
XLogP4.68
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72817720
1-[2-(3-ethylazepan-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 143036732
1-[1-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 16660021
1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-naphthalen-1-ylethyl]cyclohexan-1-ol
CID 72758154
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11202867
1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72748836
1-[2-[4-(dimethylamino)piperidin-1-yl]-1-(6-methoxynaphthalen-2-yl)ethyl]cyclohexan-1-ol
CID 11418428
tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68855544
1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
CID 59701240
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 11442112
1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride
CID 67532176
1-[4-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
CID 21241505

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol (CID 11363941) is 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol is CN(C)[C@H]1CCN(CC(c2ccc(OCc3ccccc3)cc2)C2(O)CCCCC2)C1.
What is the InChIKey of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The InChIKey is MUVGSTXLQZBKFL-QSAPEBAKSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-28(2)24-15-18-29(19-24)20-26(27(30)16-7-4-8-17-27)23-11-13-25(14-12-23)31-21-22-9-5-3-6-10-22/h3,5-6,9-14,24,26,30H,4,7-8,15-21H2,1-2H3/t24-,26?/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol has a molecular weight of 422.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11363941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).