4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid

C16H24N2O2 — CID 98020260

IUPAC4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
SMILESCc1ccccc1CN1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C16H24N2O2/c1-14-5-2-3-6-15(14)13-18-11-9-17(10-12-18)8-4-7-16(19)20/h2-3,5-6H,4,7-13H2,1H3,(H,19,20)
InChIKeyLOAZEPNJPPCOBK-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.98
Rot. Bonds6

About 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid (PubChem CID 98020260) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
PubChem CID98020260
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
SMILESCc1ccccc1CN1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C16H24N2O2/c1-14-5-2-3-6-15(14)13-18-11-9-17(10-12-18)8-4-7-16(19)20/h2-3,5-6H,4,7-13H2,1H3,(H,19,20)
InChIKeyLOAZEPNJPPCOBK-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522420
1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine
CID 75426221
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
CID 158434164
4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
CID 129381820
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 56880244
1-(furan-2-ylmethyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 126476688
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid (CID 98020260) is 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid is Cc1ccccc1CN1CCN(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid?
The InChIKey is LOAZEPNJPPCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-14-5-2-3-6-15(14)13-18-11-9-17(10-12-18)8-4-7-16(19)20/h2-3,5-6H,4,7-13H2,1H3,(H,19,20).
What are the key properties of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid?
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid has a molecular weight of 276.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 98020260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).