methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate

C21H33N2O3+ — CID 157148530

IUPACmethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
SMILESCCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+]1(CC)CCCC1
InChIInChI=1S/C21H32N2O3/c1-6-10-18(23(7-2)11-8-9-12-23)20(24)22-19-16(4)13-15(3)14-17(19)21(25)26-5/h13-14,18H,6-12H2,1-5H3/p+1
InChIKeyXNWOYDYGIHJQPH-UHFFFAOYSA-O
MW361.51 g/mol
LogP3.83
Rot. Bonds7

About methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate

methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate (PubChem CID 157148530) has the molecular formula C21H33N2O3+ and a molecular weight of 361.51 g/mol. Its IUPAC name is methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
PubChem CID157148530
Molecular FormulaC21H33N2O3+
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Namemethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
SMILESCCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+]1(CC)CCCC1
InChIInChI=1S/C21H32N2O3/c1-6-10-18(23(7-2)11-8-9-12-23)20(24)22-19-16(4)13-15(3)14-17(19)21(25)26-5/h13-14,18H,6-12H2,1-5H3/p+1
InChIKeyXNWOYDYGIHJQPH-UHFFFAOYSA-O
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate (CID 157148530) is methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate is CCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+]1(CC)CCCC1.
What is the InChIKey of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate?
The InChIKey is XNWOYDYGIHJQPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N2O3/c1-6-10-18(23(7-2)11-8-9-12-23)20(24)22-19-16(4)13-15(3)14-17(19)21(25)26-5/h13-14,18H,6-12H2,1-5H3/p+1.
What are the key properties of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate?
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate has a molecular weight of 361.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate is sourced from PubChem (CID 157148530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).