2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide

C16H25N2O2+ — CID 8583684

IUPAC2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[NH+]2CCCCCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-20-15-9-7-8-14(12-15)17-16(19)13-18-10-5-3-2-4-6-11-18/h7-9,12H,2-6,10-11,13H2,1H3,(H,17,19)/p+1
InChIKeyDXAKLOIHDBIBOS-UHFFFAOYSA-O
MW277.39 g/mol
LogP1.48
Rot. Bonds4

About 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide

2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide (PubChem CID 8583684) has the molecular formula C16H25N2O2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
PubChem CID8583684
Molecular FormulaC16H25N2O2+
Molecular Weight277.39 g/mol
Exact Mass277.19
IUPAC Name2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[NH+]2CCCCCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-20-15-9-7-8-14(12-15)17-16(19)13-18-10-5-3-2-4-6-11-18/h7-9,12H,2-6,10-11,13H2,1H3,(H,17,19)/p+1
InChIKeyDXAKLOIHDBIBOS-UHFFFAOYSA-O
XLogP1.48
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
2-(azepan-1-ium-1-yl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8895996
2-(hydroxyamino)-N-(3-methoxyphenyl)acetamide
CID 12611733
N-(3-methoxyphenyl)-3-(3-methylpiperidin-1-ium-1-yl)propanamide
CID 4742378
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide (CID 8583684) is 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[NH+]2CCCCCCC2)c1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide?
The InChIKey is DXAKLOIHDBIBOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2O2/c1-20-15-9-7-8-14(12-15)17-16(19)13-18-10-5-3-2-4-6-11-18/h7-9,12H,2-6,10-11,13H2,1H3,(H,17,19)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide has a molecular weight of 277.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 8583684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).