ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate

C20H30ClN2O3+ — CID 160989260

IUPACethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+]1(CC)CCCCCC1
InChIInChI=1S/C20H29ClN2O3/c1-4-23(10-8-6-7-9-11-23)14-18(24)22-19-15(3)12-16(21)13-17(19)20(25)26-5-2/h12-13H,4-11,14H2,1-3H3/p+1
InChIKeyDTRLELLLJZWRJH-UHFFFAOYSA-O
MW381.92 g/mol
LogP4.17
Rot. Bonds6

About ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate

ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate (PubChem CID 160989260) has the molecular formula C20H30ClN2O3+ and a molecular weight of 381.92 g/mol. Its IUPAC name is ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
PubChem CID160989260
Molecular FormulaC20H30ClN2O3+
Molecular Weight381.92 g/mol
Exact Mass381.19
IUPAC Nameethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+]1(CC)CCCCCC1
InChIInChI=1S/C20H29ClN2O3/c1-4-23(10-8-6-7-9-11-23)14-18(24)22-19-15(3)12-16(21)13-17(19)20(25)26-5-2/h12-13H,4-11,14H2,1-3H3/p+1
InChIKeyDTRLELLLJZWRJH-UHFFFAOYSA-O
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
CID 158369787
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate (CID 160989260) is ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+]1(CC)CCCCCC1.
What is the InChIKey of ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate?
The InChIKey is DTRLELLLJZWRJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29ClN2O3/c1-4-23(10-8-6-7-9-11-23)14-18(24)22-19-15(3)12-16(21)13-17(19)20(25)26-5-2/h12-13H,4-11,14H2,1-3H3/p+1.
What are the key properties of ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate?
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate has a molecular weight of 381.92 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 160989260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).