3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid

C16H24N2O2 — CID 114485404

IUPAC3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CCN(C(C)C)CC1
InChIInChI=1S/C16H24N2O2/c1-12(2)18-8-6-17(7-9-18)11-15-5-4-14(16(19)20)10-13(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyMJUJPRZBGBQGAT-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.22
Rot. Bonds4

About 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid

3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 114485404) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
PubChem CID114485404
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CCN(C(C)C)CC1
InChIInChI=1S/C16H24N2O2/c1-12(2)18-8-6-17(7-9-18)11-15-5-4-14(16(19)20)10-13(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyMJUJPRZBGBQGAT-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
2-(4-propan-2-ylpiperazin-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 43797246
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483527
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid (CID 114485404) is 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid is Cc1cc(C(=O)O)ccc1CN1CCN(C(C)C)CC1.
What is the InChIKey of 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is MJUJPRZBGBQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)18-8-6-17(7-9-18)11-15-5-4-14(16(19)20)10-13(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114485404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).