N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide

C20H27N3O4 — CID 60547647

IUPACN-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCN(CC)CCOc1ccc(CNC(=O)c2cccc[n+]2[O-])cc1OC
InChIInChI=1S/C20H27N3O4/c1-4-22(5-2)12-13-27-18-10-9-16(14-19(18)26-3)15-21-20(24)17-8-6-7-11-23(17)25/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,21,24)
InChIKeyJZQYRAQHJZTILT-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.98
Rot. Bonds10

About N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60547647) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60547647
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCN(CC)CCOc1ccc(CNC(=O)c2cccc[n+]2[O-])cc1OC
InChIInChI=1S/C20H27N3O4/c1-4-22(5-2)12-13-27-18-10-9-16(14-19(18)26-3)15-21-20(24)17-8-6-7-11-23(17)25/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,21,24)
InChIKeyJZQYRAQHJZTILT-UHFFFAOYSA-N
XLogP1.98
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 55931191
2,4-dichloro-N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]benzamide
CID 55931317
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 55931587
4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20992977
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55931330
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55932224
N-[3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55930691
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2,7-dimethylquinoline-3-carboxamide
CID 60547561
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55819078
3-cyclohexyl-N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]propanamide
CID 55930556

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60547647) is N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide is CCN(CC)CCOc1ccc(CNC(=O)c2cccc[n+]2[O-])cc1OC.
What is the InChIKey of N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is JZQYRAQHJZTILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-22(5-2)12-13-27-18-10-9-16(14-19(18)26-3)15-21-20(24)17-8-6-7-11-23(17)25/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,21,24).
What are the key properties of N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60547647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).