4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid

C13H17ClN2O2 — CID 56711980

IUPAC4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(Cc2ccc(Cl)cc2)CC1C(=O)O
InChIInChI=1S/C13H17ClN2O2/c1-15-6-7-16(9-12(15)13(17)18)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyULHAKBRPYJWTKI-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.54
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid

4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 56711980) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID56711980
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(Cc2ccc(Cl)cc2)CC1C(=O)O
InChIInChI=1S/C13H17ClN2O2/c1-15-6-7-16(9-12(15)13(17)18)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyULHAKBRPYJWTKI-UHFFFAOYSA-N
XLogP1.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 56711980) is 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid is CN1CCN(Cc2ccc(Cl)cc2)CC1C(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is ULHAKBRPYJWTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15-6-7-16(9-12(15)13(17)18)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56711980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).