methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate

C20H31N2O3+ — CID 157440072

IUPACmethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(C)cc2C(=O)OC)CCCCCC1
InChIInChI=1S/C20H30N2O3/c1-5-22(10-8-6-7-9-11-22)14-18(23)21-19-16(3)12-15(2)13-17(19)20(24)25-4/h12-13H,5-11,14H2,1-4H3/p+1
InChIKeyCVVYAUPONJSNMP-UHFFFAOYSA-O
MW347.48 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate

methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate (PubChem CID 157440072) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
PubChem CID157440072
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Namemethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
SMILESCC[N+]1(CC(=O)Nc2c(C)cc(C)cc2C(=O)OC)CCCCCC1
InChIInChI=1S/C20H30N2O3/c1-5-22(10-8-6-7-9-11-22)14-18(23)21-19-16(3)12-15(2)13-17(19)20(24)25-4/h12-13H,5-11,14H2,1-4H3/p+1
InChIKeyCVVYAUPONJSNMP-UHFFFAOYSA-O
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate (CID 157440072) is methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate is CC[N+]1(CC(=O)Nc2c(C)cc(C)cc2C(=O)OC)CCCCCC1.
What is the InChIKey of methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate?
The InChIKey is CVVYAUPONJSNMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O3/c1-5-22(10-8-6-7-9-11-22)14-18(23)21-19-16(3)12-15(2)13-17(19)20(24)25-4/h12-13H,5-11,14H2,1-4H3/p+1.
What are the key properties of methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate?
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate has a molecular weight of 347.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 157440072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).