4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid

C16H24N2O2 — CID 114485539

IUPAC4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
SMILESCCC1CN(Cc2ccc(C(=O)O)cc2C)CCN1C
InChIInChI=1S/C16H24N2O2/c1-4-15-11-18(8-7-17(15)3)10-14-6-5-13(16(19)20)9-12(14)2/h5-6,9,15H,4,7-8,10-11H2,1-3H3,(H,19,20)
InChIKeyCROYWAHNUKKNJA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.22
Rot. Bonds4

About 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid

4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid (PubChem CID 114485539) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
PubChem CID114485539
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
SMILESCCC1CN(Cc2ccc(C(=O)O)cc2C)CCN1C
InChIInChI=1S/C16H24N2O2/c1-4-15-11-18(8-7-17(15)3)10-14-6-5-13(16(19)20)9-12(14)2/h5-6,9,15H,4,7-8,10-11H2,1-3H3,(H,19,20)
InChIKeyCROYWAHNUKKNJA-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

4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483551
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
[4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-fluorophenyl]methanamine
CID 63604704
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 63619720
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid (CID 114485539) is 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid is CCC1CN(Cc2ccc(C(=O)O)cc2C)CCN1C.
What is the InChIKey of 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid?
The InChIKey is CROYWAHNUKKNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-15-11-18(8-7-17(15)3)10-14-6-5-13(16(19)20)9-12(14)2/h5-6,9,15H,4,7-8,10-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid?
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic 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 4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).