N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide

C20H27N2O3+ — CID 8717630

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)C[n+]2ccccc2C)cc1OCC
InChIInChI=1S/C20H26N2O3/c1-4-24-18-10-9-17(14-19(18)25-5-2)11-12-21-20(23)15-22-13-7-6-8-16(22)3/h6-10,13-14H,4-5,11-12,15H2,1-3H3/p+1
InChIKeyKFPJXOORHADSLM-UHFFFAOYSA-O
MW343.45 g/mol
LogP2.44
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 8717630) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide
PubChem CID8717630
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)C[n+]2ccccc2C)cc1OCC
InChIInChI=1S/C20H26N2O3/c1-4-24-18-10-9-17(14-19(18)25-5-2)11-12-21-20(23)15-22-13-7-6-8-16(22)3/h6-10,13-14H,4-5,11-12,15H2,1-3H3/p+1
InChIKeyKFPJXOORHADSLM-UHFFFAOYSA-O
XLogP2.44
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-phenylphenoxy)acetamide
CID 7919539
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 26120183
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
2-(3-chlorophenoxy)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 7818885
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 25367363
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 20968374

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide (CID 8717630) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide is CCOc1ccc(CCNC(=O)C[n+]2ccccc2C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is KFPJXOORHADSLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O3/c1-4-24-18-10-9-17(14-19(18)25-5-2)11-12-21-20(23)15-22-13-7-6-8-16(22)3/h6-10,13-14H,4-5,11-12,15H2,1-3H3/p+1.
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 343.45 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8717630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).