methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate

C18H28N3O4+ — CID 155692839

IUPACmethyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCNC(C(=O)Nc1c(C)cc(OC)cc1C(=O)OC)[N+]1(C)CCCC1
InChIInChI=1S/C18H27N3O4/c1-12-10-13(24-4)11-14(18(23)25-5)15(12)20-17(22)16(19-2)21(3)8-6-7-9-21/h10-11,16,19H,6-9H2,1-5H3/p+1
InChIKeyITXWMMPDVLRIOI-UHFFFAOYSA-O
MW350.44 g/mol
LogP1.51
Rot. Bonds6

About methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate

methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 155692839) has the molecular formula C18H28N3O4+ and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID155692839
Molecular FormulaC18H28N3O4+
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Namemethyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCNC(C(=O)Nc1c(C)cc(OC)cc1C(=O)OC)[N+]1(C)CCCC1
InChIInChI=1S/C18H27N3O4/c1-12-10-13(24-4)11-14(18(23)25-5)15(12)20-17(22)16(19-2)21(3)8-6-7-9-21/h10-11,16,19H,6-9H2,1-5H3/p+1
InChIKeyITXWMMPDVLRIOI-UHFFFAOYSA-O
XLogP1.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
CID 158369787
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
CID 155692859
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate (CID 155692839) is methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate is CNC(C(=O)Nc1c(C)cc(OC)cc1C(=O)OC)[N+]1(C)CCCC1.
What is the InChIKey of methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is ITXWMMPDVLRIOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O4/c1-12-10-13(24-4)11-14(18(23)25-5)15(12)20-17(22)16(19-2)21(3)8-6-7-9-21/h10-11,16,19H,6-9H2,1-5H3/p+1.
What are the key properties of methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate?
methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 350.44 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 155692839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).