N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide

C20H30FN2O+ — CID 155692399

IUPACN-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
SMILESCc1cc(F)cc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CCC1
InChIInChI=1S/C20H29FN2O/c1-15-13-17(21)14-16(2)18(15)22-19(24)20(9-8-10-20)23(3)11-6-4-5-7-12-23/h13-14H,4-12H2,1-3H3/p+1
InChIKeyPUTCNVXMSQHBKY-UHFFFAOYSA-O
MW333.47 g/mol
LogP4.32
Rot. Bonds3

About N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide

N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide (PubChem CID 155692399) has the molecular formula C20H30FN2O+ and a molecular weight of 333.47 g/mol. Its IUPAC name is N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
PubChem CID155692399
Molecular FormulaC20H30FN2O+
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC NameN-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
SMILESCc1cc(F)cc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CCC1
InChIInChI=1S/C20H29FN2O/c1-15-13-17(21)14-16(2)18(15)22-19(24)20(9-8-10-20)23(3)11-6-4-5-7-12-23/h13-14H,4-12H2,1-3H3/p+1
InChIKeyPUTCNVXMSQHBKY-UHFFFAOYSA-O
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.32
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-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692835
1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 159612889
1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987
1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 155692272
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
CID 161293843

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide?
The IUPAC name of N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide (CID 155692399) is N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide is Cc1cc(F)cc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CCC1.
What is the InChIKey of N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide?
The InChIKey is PUTCNVXMSQHBKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29FN2O/c1-15-13-17(21)14-16(2)18(15)22-19(24)20(9-8-10-20)23(3)11-6-4-5-7-12-23/h13-14H,4-12H2,1-3H3/p+1.
What are the key properties of N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide?
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide has a molecular weight of 333.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 155692399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).