2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C22H29N2O2+ — CID 9142635

IUPAC2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C
InChIInChI=1S/C22H28N2O2/c1-17-9-10-21(13-18(17)2)26-16-22(25)23-14-19-7-3-4-8-20(19)15-24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H,23,25)/p+1
InChIKeyPONOKZZBOXMGNR-UHFFFAOYSA-O
MW353.49 g/mol
LogP2.18
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9142635) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9142635
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C
InChIInChI=1S/C22H28N2O2/c1-17-9-10-21(13-18(17)2)26-16-22(25)23-14-19-7-3-4-8-20(19)15-24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H,23,25)/p+1
InChIKeyPONOKZZBOXMGNR-UHFFFAOYSA-O
XLogP2.18
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968862
2-(4-tert-butylphenoxy)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481262
2-(3,4-dimethylphenoxy)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 26777794
phenyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572636
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143075
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604
2-(3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545051

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 9142635) is 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is PONOKZZBOXMGNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-17-9-10-21(13-18(17)2)26-16-22(25)23-14-19-7-3-4-8-20(19)15-24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H,23,25)/p+1.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 353.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9142635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).