N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide

C18H26N2OP+ — CID 156737793

IUPACN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[P+]1(C)CCCC1
InChIInChI=1S/C18H25N2OP/c1-5-16(22(4)8-6-7-9-22)18(21)20-17-13(2)10-15(12-19)11-14(17)3/h10-11,16H,5-9H2,1-4H3/p+1
InChIKeyJSLWIPZJYTZTDR-UHFFFAOYSA-O
MW317.39 g/mol
LogP4.33
Rot. Bonds4

About N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide

N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide (PubChem CID 156737793) has the molecular formula C18H26N2OP+ and a molecular weight of 317.39 g/mol. Its IUPAC name is N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
PubChem CID156737793
Molecular FormulaC18H26N2OP+
Molecular Weight317.39 g/mol
Exact Mass317.18
IUPAC NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[P+]1(C)CCCC1
InChIInChI=1S/C18H25N2OP/c1-5-16(22(4)8-6-7-9-22)18(21)20-17-13(2)10-15(12-19)11-14(17)3/h10-11,16H,5-9H2,1-4H3/p+1
InChIKeyJSLWIPZJYTZTDR-UHFFFAOYSA-O
XLogP4.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.33
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

N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737733
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528
2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 158002068
N-(2,6-dimethylphenyl)-2-(1-ethylphosphinan-1-ium-1-yl)butanamide
CID 159859774
N-(2,6-dimethylphenyl)-2-(1-ethylphosphepan-1-ium-1-yl)butanamide;yttrium
CID 161486197
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
CID 159262724
cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
CID 155692959
2-(1-ethylphospholan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)pentanamide;yttrium
CID 158659202

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide?
The IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide (CID 156737793) is N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide.
What is the SMILES notation for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide?
The canonical SMILES for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide is CCC(C(=O)Nc1c(C)cc(C#N)cc1C)[P+]1(C)CCCC1.
What is the InChIKey of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide?
The InChIKey is JSLWIPZJYTZTDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N2OP/c1-5-16(22(4)8-6-7-9-22)18(21)20-17-13(2)10-15(12-19)11-14(17)3/h10-11,16H,5-9H2,1-4H3/p+1.
What are the key properties of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide?
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide has a molecular weight of 317.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide is sourced from PubChem (CID 156737793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).