2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide

C17H27N2O3+ — CID 2655327

IUPAC2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCCCCCC2)c(OC)c1
InChIInChI=1S/C17H26N2O3/c1-21-14-8-9-15(16(12-14)22-2)18-17(20)13-19-10-6-4-3-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)/p+1
InChIKeySYYOPVUEKBBLMV-UHFFFAOYSA-O
MW307.41 g/mol
LogP1.49
Rot. Bonds5

About 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide

2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 2655327) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID2655327
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCCCCCC2)c(OC)c1
InChIInChI=1S/C17H26N2O3/c1-21-14-8-9-15(16(12-14)22-2)18-17(20)13-19-10-6-4-3-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)/p+1
InChIKeySYYOPVUEKBBLMV-UHFFFAOYSA-O
XLogP1.49
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9131173
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
N-[2,5-dimethoxy-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2,2-dimethylpropanamide
CID 7141209
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
N-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 7399457
N-(2,4-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propanamide
CID 5059200
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 4742368
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
N-(2,4-dimethoxyphenyl)-2-[methyl(propyl)amino]acetamide
CID 47085287

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide (CID 2655327) is 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CCCCCCC2)c(OC)c1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is SYYOPVUEKBBLMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-21-14-8-9-15(16(12-14)22-2)18-17(20)13-19-10-6-4-3-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 307.41 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 2655327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).