4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid

C19H27BrN2O3 — CID 91396303

IUPAC4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2cccc(Br)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C19H27BrN2O3/c20-16-6-4-5-15(13-16)17(19(25)7-2-1-3-8-19)14-21-9-11-22(12-10-21)18(23)24/h4-6,13,17,25H,1-3,7-12,14H2,(H,23,24)
InChIKeyQZZHNCIYPHETBG-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.52
Rot. Bonds4

About 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid

4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (PubChem CID 91396303) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
PubChem CID91396303
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2cccc(Br)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C19H27BrN2O3/c20-16-6-4-5-15(13-16)17(19(25)7-2-1-3-8-19)14-21-9-11-22(12-10-21)18(23)24/h4-6,13,17,25H,1-3,7-12,14H2,(H,23,24)
InChIKeyQZZHNCIYPHETBG-UHFFFAOYSA-N
XLogP3.52
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 91024951
4-[1-(3-bromophenyl)-2-piperazin-1-ylethyl]oxan-4-ol
CID 11199492
4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
CID 162309702
4-[1-(3-bromophenyl)-2-piperazin-1-ylethyl]-1-methylpiperidin-4-ol;dihydrochloride
CID 68855594
4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 174517430
1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 68854149
1-[1-(3-chlorophenyl)-2-morpholin-4-ylethyl]cyclohexan-1-ol
CID 11717448
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)-1-morpholin-4-ylethanone
CID 68854082
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (CID 91396303) is 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC(c2cccc(Br)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is QZZHNCIYPHETBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c20-16-6-4-5-15(13-16)17(19(25)7-2-1-3-8-19)14-21-9-11-22(12-10-21)18(23)24/h4-6,13,17,25H,1-3,7-12,14H2,(H,23,24).
What are the key properties of 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 411.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 91396303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).