N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide

C16H27N3O2 — CID 60559149

IUPACN-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCN(CC)CCN(CC(C)C)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C16H27N3O2/c1-5-17(6-2)11-12-18(13-14(3)4)16(20)15-9-7-8-10-19(15)21/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyHYZDGCOCJUDAOJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.76
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60559149) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60559149
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCN(CC)CCN(CC(C)C)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C16H27N3O2/c1-5-17(6-2)11-12-18(13-14(3)4)16(20)15-9-7-8-10-19(15)21/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyHYZDGCOCJUDAOJ-UHFFFAOYSA-N
XLogP1.76
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopropyl-N-(3-methylbutyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 75364002
N-[2-(diethylamino)ethyl]-6-fluoro-N-(2-methylpropyl)pyridine-2-carboxamide
CID 115497476
N-[2-(diethylamino)ethyl]-4-(ethylsulfamoyl)-N-(2-methylpropyl)benzamide
CID 55836803
4-amino-N-[2-(diethylamino)ethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 61105477
N-[2-(diethylamino)ethyl]-5-methyl-N-(2-methylpropyl)-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 60557061
N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-2-(9-oxoacridin-10-yl)acetamide
CID 60524661
N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide
CID 75493606
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60547647
3-amino-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 62669456
N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide
CID 75363644
4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992782
N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 60557343

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide (CID 60559149) is N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide is CCN(CC)CCN(CC(C)C)C(=O)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is HYZDGCOCJUDAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-17(6-2)11-12-18(13-14(3)4)16(20)15-9-7-8-10-19(15)21/h7-10,14H,5-6,11-13H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 293.41 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60559149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).