4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid

C27H36N2O3 — CID 91024951

IUPAC4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2ccc(CCc3ccccc3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C27H36N2O3/c30-26(31)29-19-17-28(18-20-29)21-25(27(32)15-5-2-6-16-27)24-13-11-23(12-14-24)10-9-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,25,32H,2,5-6,9-10,15-21H2,(H,30,31)
InChIKeyAWKSFAVODFEZBW-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.55
Rot. Bonds7

About 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid

4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 91024951) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid
PubChem CID91024951
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2ccc(CCc3ccccc3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C27H36N2O3/c30-26(31)29-19-17-28(18-20-29)21-25(27(32)15-5-2-6-16-27)24-13-11-23(12-14-24)10-9-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,25,32H,2,5-6,9-10,15-21H2,(H,30,31)
InChIKeyAWKSFAVODFEZBW-UHFFFAOYSA-N
XLogP4.55
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303
4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
CID 162309702
2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]acetic acid
CID 68855874
4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 174517430
1-[1-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 16660021
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate
CID 154061271
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 11442112
1-(2-morpholin-4-yl-1-naphthalen-2-ylethyl)cyclohexan-1-ol;hydrochloride
CID 68855549
4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174506002
1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72817720
1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11363941

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid (CID 91024951) is 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC(c2ccc(CCc3ccccc3)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is AWKSFAVODFEZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c30-26(31)29-19-17-28(18-20-29)21-25(27(32)15-5-2-6-16-27)24-13-11-23(12-14-24)10-9-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,25,32H,2,5-6,9-10,15-21H2,(H,30,31).
What are the key properties of 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 436.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 91024951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).