4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid

C15H22N2O2 — CID 82352205

IUPAC4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid
SMILESCc1ccc(CC(CC(=O)O)N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12-2-4-13(5-3-12)10-14(11-15(18)19)17-8-6-16-7-9-17/h2-5,14,16H,6-11H2,1H3,(H,18,19)
InChIKeyWGCOJUSYRCQCLA-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.29
Rot. Bonds5

About 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid

4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid (PubChem CID 82352205) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid
PubChem CID82352205
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid
SMILESCc1ccc(CC(CC(=O)O)N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12-2-4-13(5-3-12)10-14(11-15(18)19)17-8-6-16-7-9-17/h2-5,14,16H,6-11H2,1H3,(H,18,19)
InChIKeyWGCOJUSYRCQCLA-UHFFFAOYSA-N
XLogP1.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methylphenidate
CID 4158
Dexmethylphenidate
CID 154101
2-Piperidineacetic acid, alpha-phenyl-
CID 86863
L-Threo-methylphenidate
CID 10657292
Methyl (R)-phenyl((S)-piperidin-2-yl)acetate
CID 3040629
(+/-)-threo-4'-Ethylmethylphenidate
CID 52947243
3-amino-5-(4-octylphenyl)pentanoic Acid
CID 10149595
4-[(Isopropylamino)Methyl]Phenylalanine
CID 46936944
Erythro-4-methylmethylphenidate
CID 44296147
(+/-)-threo-4-Methylmethylphenidate (hydrochloride)
CID 45259415
methyl (2R)-2-(4-methylphenyl)-2-[(2R)-piperidin-2-yl]acetate;hydrochloride
CID 49796196
(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 56680595

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid?
The IUPAC name of 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid (CID 82352205) is 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid is Cc1ccc(CC(CC(=O)O)N2CCNCC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid?
The InChIKey is WGCOJUSYRCQCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-2-4-13(5-3-12)10-14(11-15(18)19)17-8-6-16-7-9-17/h2-5,14,16H,6-11H2,1H3,(H,18,19).
What are the key properties of 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid?
4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-piperazin-1-ylbutanoic acid is sourced from PubChem (CID 82352205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).