methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate

C21H28N3O2+ — CID 6986612

IUPACmethyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1C[NH+]1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3/p+1
InChIKeyIBBWSQHOBDVPGV-UHFFFAOYSA-O
MW354.47 g/mol
LogP1.58
Rot. Bonds4

About methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate

methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 6986612) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID6986612
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Namemethyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1C[NH+]1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3/p+1
InChIKeyIBBWSQHOBDVPGV-UHFFFAOYSA-O
XLogP1.58
TPSA60.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
CID 88887659
CID 88887659
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8587059
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
CID 68644743

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 6986612) is methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(N)c1C[NH+]1CCN(c2c(C)cccc2C)CC1.
What is the InChIKey of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is IBBWSQHOBDVPGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3/p+1.
What are the key properties of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 354.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 6986612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).