[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium

C19H28N3O+ — CID 159262724

IUPAC[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
SMILESCC[N+](CC)(CC)C1(C(=O)Nc2c(C)cc(C#N)cc2C)CC1
InChIInChI=1S/C19H27N3O/c1-6-22(7-2,8-3)19(9-10-19)18(23)21-17-14(4)11-16(13-20)12-15(17)5/h11-12H,6-10H2,1-5H3/p+1
InChIKeyJJKARLINYODQRS-UHFFFAOYSA-O
MW314.45 g/mol
LogP3.52
Rot. Bonds6

About [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium

[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium (PubChem CID 159262724) has the molecular formula C19H28N3O+ and a molecular weight of 314.45 g/mol. Its IUPAC name is [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium.

Molecular Properties

Compound Name[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
PubChem CID159262724
Molecular FormulaC19H28N3O+
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
SMILESCC[N+](CC)(CC)C1(C(=O)Nc2c(C)cc(C#N)cc2C)CC1
InChIInChI=1S/C19H27N3O/c1-6-22(7-2,8-3)19(9-10-19)18(23)21-17-14(4)11-16(13-20)12-15(17)5/h11-12H,6-10H2,1-5H3/p+1
InChIKeyJJKARLINYODQRS-UHFFFAOYSA-O
XLogP3.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium 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

[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
CID 155693172
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737733
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
triethyl-[1-(methylcarbamoyl)cyclopropyl]azanium;yttrium
CID 160837194
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678

Frequently Asked Questions

What is the IUPAC name of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium?
The IUPAC name of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium (CID 159262724) is [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium.
What is the SMILES notation for [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium?
The canonical SMILES for [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium is CC[N+](CC)(CC)C1(C(=O)Nc2c(C)cc(C#N)cc2C)CC1.
What is the InChIKey of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium?
The InChIKey is JJKARLINYODQRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O/c1-6-22(7-2,8-3)19(9-10-19)18(23)21-17-14(4)11-16(13-20)12-15(17)5/h11-12H,6-10H2,1-5H3/p+1.
What are the key properties of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium?
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium has a molecular weight of 314.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium is sourced from PubChem (CID 159262724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).