2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid

C18H28N2O4 — CID 74248498

IUPAC2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
SMILESCCN1CCN(Cc2c(OC)cc(OC)cc2C(=O)O)CC1(C)C
InChIInChI=1S/C18H28N2O4/c1-6-20-8-7-19(12-18(20,2)3)11-15-14(17(21)22)9-13(23-4)10-16(15)24-5/h9-10H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyTWACNQSUXNDWEJ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.32
Rot. Bonds6

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

2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid (PubChem CID 74248498) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
PubChem CID74248498
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
SMILESCCN1CCN(Cc2c(OC)cc(OC)cc2C(=O)O)CC1(C)C
InChIInChI=1S/C18H28N2O4/c1-6-20-8-7-19(12-18(20,2)3)11-15-14(17(21)22)9-13(23-4)10-16(15)24-5/h9-10H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyTWACNQSUXNDWEJ-UHFFFAOYSA-N
XLogP2.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid
CID 74232607
2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid
CID 74237934
2-[(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methyl]-3,5-dimethoxybenzoic acid
CID 74247656
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate
CID 3559788
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166303450
3,7-dimethyl-11-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecane
CID 56746498
[1-[(2,4,6-trimethoxyphenyl)methyl]cyclopropyl]methanol
CID 116928893
1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 77082977
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
CID 56589395

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid (CID 74248498) is 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid is CCN1CCN(Cc2c(OC)cc(OC)cc2C(=O)O)CC1(C)C.
What is the InChIKey of 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid?
The InChIKey is TWACNQSUXNDWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-6-20-8-7-19(12-18(20,2)3)11-15-14(17(21)22)9-13(23-4)10-16(15)24-5/h9-10H,6-8,11-12H2,1-5H3,(H,21,22).
What are the key properties of 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid?
2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 74248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).