methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate

C20H29N2O3+ — CID 155692835

IUPACmethyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CC1
InChIInChI=1S/C20H28N2O3/c1-15-9-8-10-16(18(23)25-3)17(15)21-19(24)20(11-12-20)22(2)13-6-4-5-7-14-22/h8-10H,4-7,11-14H2,1-3H3/p+1
InChIKeyRIKMIMOKIDAWGT-UHFFFAOYSA-O
MW345.46 g/mol
LogP3.27
Rot. Bonds4

About methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate

methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 155692835) has the molecular formula C20H29N2O3+ and a molecular weight of 345.46 g/mol. Its IUPAC name is methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
PubChem CID155692835
Molecular FormulaC20H29N2O3+
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Namemethyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CC1
InChIInChI=1S/C20H28N2O3/c1-15-9-8-10-16(18(23)25-3)17(15)21-19(24)20(11-12-20)22(2)13-6-4-5-7-14-22/h8-10H,4-7,11-14H2,1-3H3/p+1
InChIKeyRIKMIMOKIDAWGT-UHFFFAOYSA-O
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate 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

methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate (CID 155692835) is methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1cccc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CC1.
What is the InChIKey of methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is RIKMIMOKIDAWGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O3/c1-15-9-8-10-16(18(23)25-3)17(15)21-19(24)20(11-12-20)22(2)13-6-4-5-7-14-22/h8-10H,4-7,11-14H2,1-3H3/p+1.
What are the key properties of methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 345.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 155692835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).