2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid

C17H26N2O5 — CID 74237934

IUPAC2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(CN2CCN(C)C(CCO)C2)c(C(=O)O)c1
InChIInChI=1S/C17H26N2O5/c1-18-5-6-19(10-12(18)4-7-20)11-15-14(17(21)22)8-13(23-2)9-16(15)24-3/h8-9,12,20H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyIVQQCAZXAIRDFA-UHFFFAOYSA-N
MW338.40 g/mol
LogP0.90
Rot. Bonds7

About 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid

2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid (PubChem CID 74237934) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid
PubChem CID74237934
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(CN2CCN(C)C(CCO)C2)c(C(=O)O)c1
InChIInChI=1S/C17H26N2O5/c1-18-5-6-19(10-12(18)4-7-20)11-15-14(17(21)22)8-13(23-2)9-16(15)24-3/h8-9,12,20H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyIVQQCAZXAIRDFA-UHFFFAOYSA-N
XLogP0.90
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
CID 74248498
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166303450
2-[(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methyl]-3,5-dimethoxybenzoic acid
CID 74247656
3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid
CID 74232607
2-[4-[(2,5-dimethoxyphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 45185218
2-[1-methyl-4-[(4-phenylmethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45220474
2-[(2S)-4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 51633509
2-[(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 92770253
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
2-[(2S)-4-(1-benzothiophen-5-ylmethyl)-1-methylpiperazin-2-yl]ethanol
CID 29088518
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[(2S)-1-(cyclohexylmethyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29258284

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid (CID 74237934) is 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid is COc1cc(OC)c(CN2CCN(C)C(CCO)C2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid?
The InChIKey is IVQQCAZXAIRDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-18-5-6-19(10-12(18)4-7-20)11-15-14(17(21)22)8-13(23-2)9-16(15)24-3/h8-9,12,20H,4-7,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid?
2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid has a molecular weight of 338.40 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 74237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).