[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol

C18H27NO4 — CID 20666845

IUPAC[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
SMILESCOc1cc(C(O)O)ccc1OC1CCCCC1N1CCCC1
InChIInChI=1S/C18H27NO4/c1-22-17-12-13(18(20)21)8-9-16(17)23-15-7-3-2-6-14(15)19-10-4-5-11-19/h8-9,12,14-15,18,20-21H,2-7,10-11H2,1H3
InChIKeyOKPOZWDRHNCETC-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.46
Rot. Bonds5

About [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol

[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol (PubChem CID 20666845) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol.

Molecular Properties

Compound Name[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
PubChem CID20666845
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
SMILESCOc1cc(C(O)O)ccc1OC1CCCCC1N1CCCC1
InChIInChI=1S/C18H27NO4/c1-22-17-12-13(18(20)21)8-9-16(17)23-15-7-3-2-6-14(15)19-10-4-5-11-19/h8-9,12,14-15,18,20-21H,2-7,10-11H2,1H3
InChIKeyOKPOZWDRHNCETC-UHFFFAOYSA-N
XLogP2.46
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
1-(4-cyclopentyloxy-3-methoxyphenyl)ethanol
CID 43503851
1-(3,4-dimethoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 71301921
1-[3-methoxy-4-(oxan-2-yloxy)phenyl]ethane-1,2-diol
CID 13252940
[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol
CID 20666844
4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]-2-methoxyphenol
CID 43752358
(1S)-2-(4-cyclohexylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanol
CID 95104680
bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
CID 160676070
(1R)-1-(4-cyclopentyloxy-3-methoxyphenyl)ethanamine
CID 30119294
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]piperazine
CID 16737718
2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetic acid
CID 117475980

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol?
The IUPAC name of [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol (CID 20666845) is [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol.
What is the SMILES notation for [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol?
The canonical SMILES for [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol is COc1cc(C(O)O)ccc1OC1CCCCC1N1CCCC1.
What is the InChIKey of [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol?
The InChIKey is OKPOZWDRHNCETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-22-17-12-13(18(20)21)8-9-16(17)23-15-7-3-2-6-14(15)19-10-4-5-11-19/h8-9,12,14-15,18,20-21H,2-7,10-11H2,1H3.
What are the key properties of [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol?
[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol has a molecular weight of 321.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol is sourced from PubChem (CID 20666845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).