2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H31N3O4 — CID 11842129

IUPAC2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)c1
InChIInChI=1S/C26H31N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h4-8,11-12,17,20-21H,2-3,9-10,13-16H2,1H3,(H,27,30)(H,32,33)
InChIKeyFSIWPSKBRWDXLX-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.79
Rot. Bonds5

About 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11842129) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11842129
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)c1
InChIInChI=1S/C26H31N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h4-8,11-12,17,20-21H,2-3,9-10,13-16H2,1H3,(H,27,30)(H,32,33)
InChIKeyFSIWPSKBRWDXLX-UHFFFAOYSA-N
XLogP3.79
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 11842129) is 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)c1.
What is the InChIKey of 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FSIWPSKBRWDXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h4-8,11-12,17,20-21H,2-3,9-10,13-16H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11842129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).