6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C20H26N2O3 — CID 6464497

IUPAC6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)C3CC=CCC3C(=O)O)CC2)cc1
InChIInChI=1S/C20H26N2O3/c1-15-6-8-16(9-7-15)14-21-10-12-22(13-11-21)19(23)17-4-2-3-5-18(17)20(24)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3,(H,24,25)
InChIKeySQGAPQPFMBSHEP-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.31
Rot. Bonds4

About 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6464497) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6464497
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)C3CC=CCC3C(=O)O)CC2)cc1
InChIInChI=1S/C20H26N2O3/c1-15-6-8-16(9-7-15)14-21-10-12-22(13-11-21)19(23)17-4-2-3-5-18(17)20(24)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3,(H,24,25)
InChIKeySQGAPQPFMBSHEP-UHFFFAOYSA-N
XLogP2.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 6464497) is 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(CN2CCN(C(=O)C3CC=CCC3C(=O)O)CC2)cc1.
What is the InChIKey of 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SQGAPQPFMBSHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-15-6-8-16(9-7-15)14-21-10-12-22(13-11-21)19(23)17-4-2-3-5-18(17)20(24)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3,(H,24,25).
What are the key properties of 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6464497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).