[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium

C19H28ClN2O3+ — CID 155693014

IUPAC[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+](C)(CC)CC)CC1
InChIInChI=1S/C19H27ClN2O3/c1-6-22(5,7-2)19(9-10-19)18(24)21-16-13(4)11-14(20)12-15(16)17(23)25-8-3/h11-12H,6-10H2,1-5H3/p+1
InChIKeyCHAHQXSGWJGUGN-UHFFFAOYSA-O
MW367.90 g/mol
LogP3.78
Rot. Bonds7

About [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium

[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium (PubChem CID 155693014) has the molecular formula C19H28ClN2O3+ and a molecular weight of 367.90 g/mol. Its IUPAC name is [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium.

Molecular Properties

Compound Name[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
PubChem CID155693014
Molecular FormulaC19H28ClN2O3+
Molecular Weight367.90 g/mol
Exact Mass367.18
IUPAC Name[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+](C)(CC)CC)CC1
InChIInChI=1S/C19H27ClN2O3/c1-6-22(5,7-2)19(9-10-19)18(24)21-16-13(4)11-14(20)12-15(16)17(23)25-8-3/h11-12H,6-10H2,1-5H3/p+1
InChIKeyCHAHQXSGWJGUGN-UHFFFAOYSA-O
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.78
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

ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium
CID 162096456
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
CID 155693199
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
CID 155692859
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium?
The IUPAC name of [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium (CID 155693014) is [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium.
What is the SMILES notation for [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium?
The canonical SMILES for [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+](C)(CC)CC)CC1.
What is the InChIKey of [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium?
The InChIKey is CHAHQXSGWJGUGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27ClN2O3/c1-6-22(5,7-2)19(9-10-19)18(24)21-16-13(4)11-14(20)12-15(16)17(23)25-8-3/h11-12H,6-10H2,1-5H3/p+1.
What are the key properties of [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium?
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium has a molecular weight of 367.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium is sourced from PubChem (CID 155693014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).