(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol

C21H34N2O4 — CID 59432629

IUPAC(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILESCOc1cc(CCOC2CCCCC2N2CC[C@@H](O)C2)ccc1OCCN
InChIInChI=1S/C21H34N2O4/c1-25-21-14-16(6-7-20(21)27-13-10-22)9-12-26-19-5-3-2-4-18(19)23-11-8-17(24)15-23/h6-7,14,17-19,24H,2-5,8-13,15,22H2,1H3/t17-,18?,19?/m1/s1
InChIKeyRJCZKQFFBCCOPR-LMDPOFIKSA-N
MW378.51 g/mol
LogP1.97
Rot. Bonds9

About (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol

(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol (PubChem CID 59432629) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
PubChem CID59432629
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILESCOc1cc(CCOC2CCCCC2N2CC[C@@H](O)C2)ccc1OCCN
InChIInChI=1S/C21H34N2O4/c1-25-21-14-16(6-7-20(21)27-13-10-22)9-12-26-19-5-3-2-4-18(19)23-11-8-17(24)15-23/h6-7,14,17-19,24H,2-5,8-13,15,22H2,1H3/t17-,18?,19?/m1/s1
InChIKeyRJCZKQFFBCCOPR-LMDPOFIKSA-N
XLogP1.97
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207
1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
CID 66992249
bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
CID 91052906
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride
CID 160601660
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol (CID 59432629) is (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol is COc1cc(CCOC2CCCCC2N2CC[C@@H](O)C2)ccc1OCCN.
What is the InChIKey of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is RJCZKQFFBCCOPR-LMDPOFIKSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-25-21-14-16(6-7-20(21)27-13-10-22)9-12-26-19-5-3-2-4-18(19)23-11-8-17(24)15-23/h6-7,14,17-19,24H,2-5,8-13,15,22H2,1H3/t17-,18?,19?/m1/s1.
What are the key properties of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 378.51 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 59432629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).