4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid

C18H18N2O3 — CID 130303112

IUPAC4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid
SMILESO=Cc1ccc(N2CCN(C(=O)O)CC2)c(-c2ccccc2)c1
InChIInChI=1S/C18H18N2O3/c21-13-14-6-7-17(16(12-14)15-4-2-1-3-5-15)19-8-10-20(11-9-19)18(22)23/h1-7,12-13H,8-11H2,(H,22,23)
InChIKeyWYZKAJRDMDQEHD-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.97
Rot. Bonds3

About 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid

4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid (PubChem CID 130303112) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid
PubChem CID130303112
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid
SMILESO=Cc1ccc(N2CCN(C(=O)O)CC2)c(-c2ccccc2)c1
InChIInChI=1S/C18H18N2O3/c21-13-14-6-7-17(16(12-14)15-4-2-1-3-5-15)19-8-10-20(11-9-19)18(22)23/h1-7,12-13H,8-11H2,(H,22,23)
InChIKeyWYZKAJRDMDQEHD-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid (CID 130303112) is 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid is O=Cc1ccc(N2CCN(C(=O)O)CC2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid?
The InChIKey is WYZKAJRDMDQEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-13-14-6-7-17(16(12-14)15-4-2-1-3-5-15)19-8-10-20(11-9-19)18(22)23/h1-7,12-13H,8-11H2,(H,22,23).
What are the key properties of 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid?
4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 130303112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).