2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C25H31N3O3 — CID 11842118

IUPAC2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1N1CCN(c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1
InChIInChI=1S/C25H31N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2,5-6,9-13,21-22H,3-4,7-8,14-17H2,1H3,(H,26,29)(H,30,31)
InChIKeyPFFYSLOMCJTWPH-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.15
Rot. Bonds5

About 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11842118) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11842118
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1N1CCN(c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1
InChIInChI=1S/C25H31N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2,5-6,9-13,21-22H,3-4,7-8,14-17H2,1H3,(H,26,29)(H,30,31)
InChIKeyPFFYSLOMCJTWPH-UHFFFAOYSA-N
XLogP4.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 11842118) is 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccccc1N1CCN(c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PFFYSLOMCJTWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2,5-6,9-13,21-22H,3-4,7-8,14-17H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11842118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).