1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid

C20H31N3O2 — CID 91838509

IUPAC1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(CN2CCC(C(=O)O)C2)cc1CN1CCN(C)CC1
InChIInChI=1S/C20H31N3O2/c1-15-10-16(2)19(14-23-5-4-17(12-23)20(24)25)11-18(15)13-22-8-6-21(3)7-9-22/h10-11,17H,4-9,12-14H2,1-3H3,(H,24,25)
InChIKeyZWOWUYJSJSSDGI-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.96
Rot. Bonds5

About 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 91838509) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID91838509
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(CN2CCC(C(=O)O)C2)cc1CN1CCN(C)CC1
InChIInChI=1S/C20H31N3O2/c1-15-10-16(2)19(14-23-5-4-17(12-23)20(24)25)11-18(15)13-22-8-6-21(3)7-9-22/h10-11,17H,4-9,12-14H2,1-3H3,(H,24,25)
InChIKeyZWOWUYJSJSSDGI-UHFFFAOYSA-N
XLogP1.96
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527
1-[(2-methylfuran-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 131213815
1-[[5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-2,4-dimethylphenyl]methyl]-4-methylpiperazine
CID 99935685
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
2-[4-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]ethanol
CID 15413989
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
CID 159353323

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 91838509) is 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)c(CN2CCC(C(=O)O)C2)cc1CN1CCN(C)CC1.
What is the InChIKey of 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZWOWUYJSJSSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-10-16(2)19(14-23-5-4-17(12-23)20(24)25)11-18(15)13-22-8-6-21(3)7-9-22/h10-11,17H,4-9,12-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91838509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).