[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane

C24H40N3O+ — CID 155693172

IUPAC[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
SMILESCC.CCCCC[N+](C)(CC)C1(C(=O)Nc2c(C)cc(C#N)cc2C)CCC1
InChIInChI=1S/C22H33N3O.C2H6/c1-6-8-9-13-25(5,7-2)22(11-10-12-22)21(26)24-20-17(3)14-19(16-23)15-18(20)4;1-2/h14-15H,6-13H2,1-5H3;1-2H3/p+1
InChIKeySMPBYKUSGDXXCU-UHFFFAOYSA-O
MW386.60 g/mol
LogP5.72
Rot. Bonds8

About [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane

[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane (PubChem CID 155693172) has the molecular formula C24H40N3O+ and a molecular weight of 386.60 g/mol. Its IUPAC name is [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane.

Molecular Properties

Compound Name[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
PubChem CID155693172
Molecular FormulaC24H40N3O+
Molecular Weight386.60 g/mol
Exact Mass386.32
IUPAC Name[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
SMILESCC.CCCCC[N+](C)(CC)C1(C(=O)Nc2c(C)cc(C#N)cc2C)CCC1
InChIInChI=1S/C22H33N3O.C2H6/c1-6-8-9-13-25(5,7-2)22(11-10-12-22)21(26)24-20-17(3)14-19(16-23)15-18(20)4;1-2/h14-15H,6-13H2,1-5H3;1-2H3/p+1
InChIKeySMPBYKUSGDXXCU-UHFFFAOYSA-O
XLogP5.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
CID 155693199
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
CID 159262724
butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
CID 155693230
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
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-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206

Frequently Asked Questions

What is the IUPAC name of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane?
The IUPAC name of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane (CID 155693172) is [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane.
What is the SMILES notation for [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane?
The canonical SMILES for [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane is CC.CCCCC[N+](C)(CC)C1(C(=O)Nc2c(C)cc(C#N)cc2C)CCC1.
What is the InChIKey of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane?
The InChIKey is SMPBYKUSGDXXCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O.C2H6/c1-6-8-9-13-25(5,7-2)22(11-10-12-22)21(26)24-20-17(3)14-19(16-23)15-18(20)4;1-2/h14-15H,6-13H2,1-5H3;1-2H3/p+1.
What are the key properties of [1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane?
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane has a molecular weight of 386.60 g/mol, XLogP of 5.72, 8 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]cyclobutyl]-ethyl-methyl-pentylazanium;ethane is sourced from PubChem (CID 155693172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).