cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C21H30N2O5 — CID 24984707

IUPACcis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(OCCN2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)O)CC2)c1
InChIInChI=1S/C21H30N2O5/c1-27-16-5-4-6-17(15-16)28-14-13-22-9-11-23(12-10-22)20(24)18-7-2-3-8-19(18)21(25)26/h4-6,15,18-19H,2-3,7-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyZSCHOMMHQJIBBX-RBUKOAKNSA-N
MW390.48 g/mol
LogP2.11
Rot. Bonds7

About cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 24984707) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID24984707
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namecis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(OCCN2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)O)CC2)c1
InChIInChI=1S/C21H30N2O5/c1-27-16-5-4-6-17(15-16)28-14-13-22-9-11-23(12-10-22)20(24)18-7-2-3-8-19(18)21(25)26/h4-6,15,18-19H,2-3,7-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyZSCHOMMHQJIBBX-RBUKOAKNSA-N
XLogP2.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415
(2R)-2-amino-1-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120873129
(3,5-dimethoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 35147974
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
2-[[3-(2-piperidin-1-ylethoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22685902
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160
(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
CID 71725059
1-[6-(3-methoxyphenoxy)hexyl]-4-methylpiperidine
CID 11836207

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 24984707) is cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is COc1cccc(OCCN2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)O)CC2)c1.
What is the InChIKey of cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZSCHOMMHQJIBBX-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-27-16-5-4-6-17(15-16)28-14-13-22-9-11-23(12-10-22)20(24)18-7-2-3-8-19(18)21(25)26/h4-6,15,18-19H,2-3,7-14H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24984707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).