N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide

C19H29ClN2OP+ — CID 156737724

IUPACN-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide
SMILESCc1cc(Cl)cc(C)c1NC(=O)C1([P+]2(C)CCCCN2C)CCC1
InChIInChI=1S/C19H28ClN2OP/c1-14-12-16(20)13-15(2)17(14)21-18(23)19(8-7-9-19)24(4)11-6-5-10-22(24)3/h12-13H,5-11H2,1-4H3/p+1
InChIKeyYPPJAONKRSLTST-UHFFFAOYSA-O
MW367.88 g/mol
LogP5.11
Rot. Bonds3

About N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide

N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide (PubChem CID 156737724) has the molecular formula C19H29ClN2OP+ and a molecular weight of 367.88 g/mol. Its IUPAC name is N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide
PubChem CID156737724
Molecular FormulaC19H29ClN2OP+
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC NameN-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide
SMILESCc1cc(Cl)cc(C)c1NC(=O)C1([P+]2(C)CCCCN2C)CCC1
InChIInChI=1S/C19H28ClN2OP/c1-14-12-16(20)13-15(2)17(14)21-18(23)19(8-7-9-19)24(4)11-6-5-10-22(24)3/h12-13H,5-11H2,1-4H3/p+1
InChIKeyYPPJAONKRSLTST-UHFFFAOYSA-O
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
carbanide;N-(4-chloro-2,6-dimethylphenyl)-1-[methyl(propyl)amino]cyclobutane-1-carboxamide;tungsten
CID 155692307
N-(4-chloro-2,6-dimethylphenyl)acetamide;ethane
CID 156737682
1-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclopropane-1-carboxamide
CID 108980445
1-(1,2-dimethylpyrazolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 155692272
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
CID 155693199
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064400
1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034929
N-(2-chloro-4,6-dimethylphenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973141
5-chloro-3-methyl-2-(piperidine-3-carbonylamino)benzoic acid
CID 142738187
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 40726995

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide (CID 156737724) is N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide is Cc1cc(Cl)cc(C)c1NC(=O)C1([P+]2(C)CCCCN2C)CCC1.
What is the InChIKey of N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide?
The InChIKey is YPPJAONKRSLTST-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28ClN2OP/c1-14-12-16(20)13-15(2)17(14)21-18(23)19(8-7-9-19)24(4)11-6-5-10-22(24)3/h12-13H,5-11H2,1-4H3/p+1.
What are the key properties of N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide?
N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,6-dimethylphenyl)-1-(1,2-dimethylazaphosphinan-2-ium-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 156737724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).