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

C15H22N2O2 — CID 23145848

IUPAC3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-3-12-10-13(15(18)19)4-5-14(12)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeyDLTFDCNEFLAWEO-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.69
Rot. Bonds4

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

3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 23145848) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID23145848
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-3-12-10-13(15(18)19)4-5-14(12)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeyDLTFDCNEFLAWEO-UHFFFAOYSA-N
XLogP1.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 59835509
nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 174470686
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
CID 23073542
3-amino-N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 82167851
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
CID 23073503
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 23145848) is 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is CCc1cc(C(=O)O)ccc1CN1CCN(C)CC1.
What is the InChIKey of 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is DLTFDCNEFLAWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-12-10-13(15(18)19)4-5-14(12)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 23145848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).