methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate

C17H25N2O3+ — CID 8543283

IUPACmethyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC(C)CC2)c1
InChIInChI=1S/C17H24N2O3/c1-12-6-8-19(9-7-12)11-16(20)18-15-10-14(17(21)22-3)5-4-13(15)2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)/p+1
InChIKeyONZXZHNPZDHVKI-UHFFFAOYSA-O
MW305.40 g/mol
LogP1.03
Rot. Bonds4

About methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate

methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 8543283) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID8543283
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Namemethyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC(C)CC2)c1
InChIInChI=1S/C17H24N2O3/c1-12-6-8-19(9-7-12)11-16(20)18-15-10-14(17(21)22-3)5-4-13(15)2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)/p+1
InChIKeyONZXZHNPZDHVKI-UHFFFAOYSA-O
XLogP1.03
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
CID 9223118
N-(2-methoxy-5-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8543828
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 9444034
methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate (CID 8543283) is methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC(C)CC2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is ONZXZHNPZDHVKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-12-6-8-19(9-7-12)11-16(20)18-15-10-14(17(21)22-3)5-4-13(15)2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)/p+1.
What are the key properties of methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 305.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8543283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).