2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

C25H30N2O3 — CID 2933541

IUPAC2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H30N2O3/c28-24(21-13-7-8-14-22(21)25(29)30)27-17-15-26(16-18-27)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2,(H,29,30)
InChIKeyXPQRTZDIRPPNBW-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.81
Rot. Bonds5

About 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 2933541) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID2933541
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H30N2O3/c28-24(21-13-7-8-14-22(21)25(29)30)27-17-15-26(16-18-27)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2,(H,29,30)
InChIKeyXPQRTZDIRPPNBW-UHFFFAOYSA-N
XLogP3.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CID 56840728
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
(1s,2r)-2-{[(1s)-5-Methyl-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CID 72771092
2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic Acid
CID 4314943
(1s,2r)-2-{[(1s)-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CID 72771096
6-[(4-Benzyl-1-piperazinyl)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 2912153
cis-(1R,2S)-2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 665797
2-Diphenylacetyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10429298
(RS)-3-(2-Cyclohexyl-1-phenethylcarbamoyl-ethylcarbamoyl)-6-phenyl-hexanoic acid
CID 44314755
(1-{2-[4-(Diphenylmethyl)piperazin-1-Yl]-2-Oxoethyl}cyclopentyl)acetic Acid
CID 2809698
2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]cyclohexanecarboxylic acid
CID 3241340
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid (CID 2933541) is 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is XPQRTZDIRPPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-24(21-13-7-8-14-22(21)25(29)30)27-17-15-26(16-18-27)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2,(H,29,30).
What are the key properties of 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2933541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).