2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C22H29N2O3+ — CID 9049859

IUPAC2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccccc1OCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-2-26-20-7-3-4-8-21(20)27-17-22(25)23-15-18-9-11-19(12-10-18)16-24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)/p+1
InChIKeyXCQMFGJPZHAGBI-UHFFFAOYSA-O
MW369.49 g/mol
LogP1.96
Rot. Bonds9

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

2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9049859) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9049859
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC Name2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccccc1OCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-2-26-20-7-3-4-8-21(20)27-17-22(25)23-15-18-9-11-19(12-10-18)16-24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)/p+1
InChIKeyXCQMFGJPZHAGBI-UHFFFAOYSA-O
XLogP1.96
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545376
2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide
CID 8533134
2-(2-ethoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 16544819
N-[(3,4-diethoxyphenyl)methyl]-2-phenoxyacetamide
CID 6472714
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 7700855
N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]butanamide
CID 108572434
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(2-fluorophenoxy)acetamide
CID 8947910
N-benzyl-2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78933839
N-[2-(4-aminophenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 119548058
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6964251
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 9049859) is 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is CCOc1ccccc1OCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is XCQMFGJPZHAGBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O3/c1-2-26-20-7-3-4-8-21(20)27-17-22(25)23-15-18-9-11-19(12-10-18)16-24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)/p+1.
What are the key properties of 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenoxy)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9049859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).