N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide

C19H25N3O3 — CID 30546325

IUPACN-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCN(CC)[C@@H](CNC(=O)c1ccc[n+]([O-])c1)c1cccc(OC)c1
InChIInChI=1S/C19H25N3O3/c1-4-21(5-2)18(15-8-6-10-17(12-15)25-3)13-20-19(23)16-9-7-11-22(24)14-16/h6-12,14,18H,4-5,13H2,1-3H3,(H,20,23)/t18-/m0/s1
InChIKeyLJHUFHJYNXYEEJ-SFHVURJKSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds8

About N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 30546325) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID30546325
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCN(CC)[C@@H](CNC(=O)c1ccc[n+]([O-])c1)c1cccc(OC)c1
InChIInChI=1S/C19H25N3O3/c1-4-21(5-2)18(15-8-6-10-17(12-15)25-3)13-20-19(23)16-9-7-11-22(24)14-16/h6-12,14,18H,4-5,13H2,1-3H3,(H,20,23)/t18-/m0/s1
InChIKeyLJHUFHJYNXYEEJ-SFHVURJKSA-N
XLogP2.14
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 119837714
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 51283235
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 46545764
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 55527244
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-hydroxy-4-methoxybenzamide
CID 134032750
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46538069
4-chloro-N-[(2S)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(diethylsulfamoyl)benzamide
CID 25496834
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46692231
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 56538689
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 43054752

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 30546325) is N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide is CCN(CC)[C@@H](CNC(=O)c1ccc[n+]([O-])c1)c1cccc(OC)c1.
What is the InChIKey of N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is LJHUFHJYNXYEEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-21(5-2)18(15-8-6-10-17(12-15)25-3)13-20-19(23)16-9-7-11-22(24)14-16/h6-12,14,18H,4-5,13H2,1-3H3,(H,20,23)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 30546325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).