N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide

C21H21N2O2+ — CID 4743234

IUPACN-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)c2cccc[nH+]2)cc1
InChIInChI=1S/C21H20N2O2/c1-2-25-19-13-11-18(12-14-19)21(24)23(20-10-6-7-15-22-20)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/p+1
InChIKeyAEVBLTKXECJRSJ-UHFFFAOYSA-O
MW333.41 g/mol
LogP3.75
Rot. Bonds6

About N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide

N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide (PubChem CID 4743234) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide
PubChem CID4743234
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC NameN-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)c2cccc[nH+]2)cc1
InChIInChI=1S/C21H20N2O2/c1-2-25-19-13-11-18(12-14-19)21(24)23(20-10-6-7-15-22-20)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/p+1
InChIKeyAEVBLTKXECJRSJ-UHFFFAOYSA-O
XLogP3.75
TPSA43.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-tert-butyl-N-pyridin-1-ium-2-ylbenzamide
CID 4142031
4-ethoxy-N-ethyl-N-phenylbenzamide
CID 721190
N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide
CID 4061628
N-benzyl-4-ethoxy-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41109701
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884860
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 55370905
methyl 3-[benzyl-[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
CID 55513753

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide?
The IUPAC name of N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide (CID 4743234) is N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide.
What is the SMILES notation for N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide?
The canonical SMILES for N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide is CCOc1ccc(C(=O)N(Cc2ccccc2)c2cccc[nH+]2)cc1.
What is the InChIKey of N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide?
The InChIKey is AEVBLTKXECJRSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O2/c1-2-25-19-13-11-18(12-14-19)21(24)23(20-10-6-7-15-22-20)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/p+1.
What are the key properties of N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide?
N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide has a molecular weight of 333.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethoxy-N-pyridin-1-ium-2-ylbenzamide is sourced from PubChem (CID 4743234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).