butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium

C21H34FN2O+ — CID 155693230

IUPACbutyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
SMILESCCCC[N+](C)(CCC)C1(C(=O)Nc2c(C)cc(F)cc2C)CCC1
InChIInChI=1S/C21H33FN2O/c1-6-8-13-24(5,12-7-2)21(10-9-11-21)20(25)23-19-16(3)14-18(22)15-17(19)4/h14-15H,6-13H2,1-5H3/p+1
InChIKeySMLTYQAVANNAEP-UHFFFAOYSA-O
MW349.51 g/mol
LogP4.96
Rot. Bonds8

About butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium

butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium (PubChem CID 155693230) has the molecular formula C21H34FN2O+ and a molecular weight of 349.51 g/mol. Its IUPAC name is butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium.

Molecular Properties

Compound Namebutyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
PubChem CID155693230
Molecular FormulaC21H34FN2O+
Molecular Weight349.51 g/mol
Exact Mass349.26
IUPAC Namebutyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
SMILESCCCC[N+](C)(CCC)C1(C(=O)Nc2c(C)cc(F)cc2C)CCC1
InChIInChI=1S/C21H33FN2O/c1-6-8-13-24(5,12-7-2)21(10-9-11-21)20(25)23-19-16(3)14-18(22)15-17(19)4/h14-15H,6-13H2,1-5H3/p+1
InChIKeySMLTYQAVANNAEP-UHFFFAOYSA-O
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
CID 155693172
[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
CID 155693199
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
diethyl-ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium
CID 158204079
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
CID 161293843
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159651489
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
carbanide;N-(4-fluoro-2,6-dimethylphenyl)pentanamide;platinum
CID 156737620
N-(4-fluoro-2,6-dimethylphenyl)propanamide;yttrium
CID 159722509
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
CID 159263942
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
CID 159262724

Frequently Asked Questions

What is the IUPAC name of butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium?
The IUPAC name of butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium (CID 155693230) is butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium.
What is the SMILES notation for butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium?
The canonical SMILES for butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium is CCCC[N+](C)(CCC)C1(C(=O)Nc2c(C)cc(F)cc2C)CCC1.
What is the InChIKey of butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium?
The InChIKey is SMLTYQAVANNAEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33FN2O/c1-6-8-13-24(5,12-7-2)21(10-9-11-21)20(25)23-19-16(3)14-18(22)15-17(19)4/h14-15H,6-13H2,1-5H3/p+1.
What are the key properties of butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium?
butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium has a molecular weight of 349.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium is sourced from PubChem (CID 155693230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).