1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide

C19H30N3O+ — CID 155692272

IUPAC1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C2([N+]3(C)CCCN3C)CCC2)c(C)c1
InChIInChI=1S/C19H29N3O/c1-14-12-15(2)17(16(3)13-14)20-18(23)19(8-6-9-19)22(5)11-7-10-21(22)4/h12-13H,6-11H2,1-5H3/p+1
InChIKeyNRURVPIKSCQROO-UHFFFAOYSA-O
MW316.47 g/mol
LogP3.17
Rot. Bonds3

About 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide

1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide (PubChem CID 155692272) has the molecular formula C19H30N3O+ and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
PubChem CID155692272
Molecular FormulaC19H30N3O+
Molecular Weight316.47 g/mol
Exact Mass316.24
IUPAC Name1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C2([N+]3(C)CCCN3C)CCC2)c(C)c1
InChIInChI=1S/C19H29N3O/c1-14-12-15(2)17(16(3)13-14)20-18(23)19(8-6-9-19)22(5)11-7-10-21(22)4/h12-13H,6-11H2,1-5H3/p+1
InChIKeyNRURVPIKSCQROO-UHFFFAOYSA-O
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
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
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
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-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
N,N'-bis(2,4,6-trimethylphenyl)oxamide
CID 13271247

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide (CID 155692272) is 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide is Cc1cc(C)c(NC(=O)C2([N+]3(C)CCCN3C)CCC2)c(C)c1.
What is the InChIKey of 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide?
The InChIKey is NRURVPIKSCQROO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O/c1-14-12-15(2)17(16(3)13-14)20-18(23)19(8-6-9-19)22(5)11-7-10-21(22)4/h12-13H,6-11H2,1-5H3/p+1.
What are the key properties of 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide?
1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide has a molecular weight of 316.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 155692272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).