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

C16H24N2O3 — CID 63635444

IUPAC3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
SMILESCCN1CCN(Cc2cc(C(=O)O)ccc2OC)CC1C
InChIInChI=1S/C16H24N2O3/c1-4-18-8-7-17(10-12(18)2)11-14-9-13(16(19)20)5-6-15(14)21-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,19,20)
InChIKeyLDYAQEFBIHCNCO-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.92
Rot. Bonds5

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

3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid (PubChem CID 63635444) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
PubChem CID63635444
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
SMILESCCN1CCN(Cc2cc(C(=O)O)ccc2OC)CC1C
InChIInChI=1S/C16H24N2O3/c1-4-18-8-7-17(10-12(18)2)11-14-9-13(16(19)20)5-6-15(14)21-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,19,20)
InChIKeyLDYAQEFBIHCNCO-UHFFFAOYSA-N
XLogP1.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
CID 63635021
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
3-[(3-carbamoylpiperidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62019341
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxybenzoic acid
CID 62018786
(4-ethyl-3-methylpiperazin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79726610
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid (CID 63635444) is 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid is CCN1CCN(Cc2cc(C(=O)O)ccc2OC)CC1C.
What is the InChIKey of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid?
The InChIKey is LDYAQEFBIHCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-18-8-7-17(10-12(18)2)11-14-9-13(16(19)20)5-6-15(14)21-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid?
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 63635444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).