N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide

C19H23N3O2 — CID 94883996

IUPACN-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)c2cccc[n+]2[O-])N2CCCC2)cc1
InChIInChI=1S/C19H23N3O2/c1-15-7-9-16(10-8-15)18(21-11-4-5-12-21)14-20-19(23)17-6-2-3-13-22(17)24/h2-3,6-10,13,18H,4-5,11-12,14H2,1H3,(H,20,23)/t18-/m1/s1
InChIKeyVHJJCXNEMNRIPP-GOSISDBHSA-N
MW325.41 g/mol
LogP2.20
Rot. Bonds5

About N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 94883996) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID94883996
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)c2cccc[n+]2[O-])N2CCCC2)cc1
InChIInChI=1S/C19H23N3O2/c1-15-7-9-16(10-8-15)18(21-11-4-5-12-21)14-20-19(23)17-6-2-3-13-22(17)24/h2-3,6-10,13,18H,4-5,11-12,14H2,1H3,(H,20,23)/t18-/m1/s1
InChIKeyVHJJCXNEMNRIPP-GOSISDBHSA-N
XLogP2.20
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
2-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011550
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 43843128
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
CID 52984776
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 35181299
3-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43842823
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60509719
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782
4-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951585

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 94883996) is N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide is Cc1ccc([C@@H](CNC(=O)c2cccc[n+]2[O-])N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is VHJJCXNEMNRIPP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-15-7-9-16(10-8-15)18(21-11-4-5-12-21)14-20-19(23)17-6-2-3-13-22(17)24/h2-3,6-10,13,18H,4-5,11-12,14H2,1H3,(H,20,23)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 94883996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).