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

C16H22N2OP+ — CID 156737733

IUPACN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
SMILESCc1cc(C#N)cc(C)c1NC(=O)C[P+]1(C)CCCC1
InChIInChI=1S/C16H21N2OP/c1-12-8-14(10-17)9-13(2)16(12)18-15(19)11-20(3)6-4-5-7-20/h8-9H,4-7,11H2,1-3H3/p+1
InChIKeyNFYNULLOBHSQBS-UHFFFAOYSA-O
MW289.34 g/mol
LogP3.55
Rot. Bonds3

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

N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide (PubChem CID 156737733) has the molecular formula C16H22N2OP+ and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
PubChem CID156737733
Molecular FormulaC16H22N2OP+
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
SMILESCc1cc(C#N)cc(C)c1NC(=O)C[P+]1(C)CCCC1
InChIInChI=1S/C16H21N2OP/c1-12-8-14(10-17)9-13(2)16(12)18-15(19)11-20(3)6-4-5-7-20/h8-9H,4-7,11H2,1-3H3/p+1
InChIKeyNFYNULLOBHSQBS-UHFFFAOYSA-O
XLogP3.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.55
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-methoxy-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide
CID 156737700
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 157122609
2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)acetamide;yttrium
CID 159170145
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
CID 159262724
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclopentylacetamide
CID 65473029
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclohexylacetamide
CID 65470752
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
3-cyano-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 8752557

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide (CID 156737733) is N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide is Cc1cc(C#N)cc(C)c1NC(=O)C[P+]1(C)CCCC1.
What is the InChIKey of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide?
The InChIKey is NFYNULLOBHSQBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N2OP/c1-12-8-14(10-17)9-13(2)16(12)18-15(19)11-20(3)6-4-5-7-20/h8-9H,4-7,11H2,1-3H3/p+1.
What are the key properties of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide?
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)acetamide has a molecular weight of 289.34 g/mol, XLogP of 3.55, 3 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)acetamide is sourced from PubChem (CID 156737733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).