4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 120672880

IUPAC4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)21-10-12-22(13-11-21)19(24)16-6-8-17(9-7-16)20(25)26/h2-5,16-17H,6-13H2,1H3,(H,25,26)
InChIKeySEPQDAAPKHRHCD-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.17
Rot. Bonds3

About 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 120672880) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID120672880
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)21-10-12-22(13-11-21)19(24)16-6-8-17(9-7-16)20(25)26/h2-5,16-17H,6-13H2,1H3,(H,25,26)
InChIKeySEPQDAAPKHRHCD-UHFFFAOYSA-N
XLogP2.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
4-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673425
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 126023047
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 120672880) is 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SEPQDAAPKHRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)21-10-12-22(13-11-21)19(24)16-6-8-17(9-7-16)20(25)26/h2-5,16-17H,6-13H2,1H3,(H,25,26).
What are the key properties of 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).