2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide

C16H24ClN2O+ — CID 8583722

IUPAC2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O/c1-13-7-8-15(14(17)11-13)18-16(20)12-19-9-5-3-2-4-6-10-19/h7-8,11H,2-6,9-10,12H2,1H3,(H,18,20)/p+1
InChIKeyWUFZGKKLHRKPLP-UHFFFAOYSA-O
MW295.83 g/mol
LogP2.44
Rot. Bonds3

About 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide

2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 8583722) has the molecular formula C16H24ClN2O+ and a molecular weight of 295.83 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID8583722
Molecular FormulaC16H24ClN2O+
Molecular Weight295.83 g/mol
Exact Mass295.16
IUPAC Name2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O/c1-13-7-8-15(14(17)11-13)18-16(20)12-19-9-5-3-2-4-6-10-19/h7-8,11H,2-6,9-10,12H2,1H3,(H,18,20)/p+1
InChIKeyWUFZGKKLHRKPLP-UHFFFAOYSA-O
XLogP2.44
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 9130973
N-[3-chloro-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2-piperidin-1-ium-1-ylacetamide
CID 7334246
2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
CID 8901846
2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8895898
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
2-acetamido-N-(2-chloro-4-methylphenyl)acetamide
CID 47101426
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
1-amino-N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119309067
2-amino-N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 54928059
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
CID 2409066

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide (CID 8583722) is 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCCCCCC2)c(Cl)c1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is WUFZGKKLHRKPLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23ClN2O/c1-13-7-8-15(14(17)11-13)18-16(20)12-19-9-5-3-2-4-6-10-19/h7-8,11H,2-6,9-10,12H2,1H3,(H,18,20)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 295.83 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 8583722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).