1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone

C21H25ClN3O+ — CID 58023873

IUPAC1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
SMILESC[C@@H](NCC(=O)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12)C(C)(C)C
InChIInChI=1S/C21H24ClN3O/c1-14(21(2,3)4)23-13-18(26)20-24-19(15-8-7-9-16(22)12-15)17-10-5-6-11-25(17)20/h5-12,14,23H,13H2,1-4H3/p+1/t14-/m1/s1
InChIKeyJLCHRRBBKQPREK-CQSZACIVSA-O
MW370.90 g/mol
LogP4.28
Rot. Bonds5

About 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone

1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone (PubChem CID 58023873) has the molecular formula C21H25ClN3O+ and a molecular weight of 370.90 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
PubChem CID58023873
Molecular FormulaC21H25ClN3O+
Molecular Weight370.90 g/mol
Exact Mass370.17
IUPAC Name1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
SMILESC[C@@H](NCC(=O)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12)C(C)(C)C
InChIInChI=1S/C21H24ClN3O/c1-14(21(2,3)4)23-13-18(26)20-24-19(15-8-7-9-16(22)12-15)17-10-5-6-11-25(17)20/h5-12,14,23H,13H2,1-4H3/p+1/t14-/m1/s1
InChIKeyJLCHRRBBKQPREK-CQSZACIVSA-O
XLogP4.28
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024028
1-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023569
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 58023825
N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 163807955
3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023303
1-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023233
2-(3,3-dimethylbutan-2-ylamino)-N-(3-fluorophenyl)acetamide
CID 115626967
3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58024093
3-(3-chlorophenyl)-N-[(5-methylpyrazin-1-ium-2-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023309
2-(3,3-dimethylbutan-2-ylamino)-N-phenylacetamide
CID 115626999
1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024052
5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
CID 62532435

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone?
The IUPAC name of 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone (CID 58023873) is 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone is C[C@@H](NCC(=O)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12)C(C)(C)C.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone?
The InChIKey is JLCHRRBBKQPREK-CQSZACIVSA-O. The full InChI is InChI=1S/C21H24ClN3O/c1-14(21(2,3)4)23-13-18(26)20-24-19(15-8-7-9-16(22)12-15)17-10-5-6-11-25(17)20/h5-12,14,23H,13H2,1-4H3/p+1/t14-/m1/s1.
What are the key properties of 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone?
1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone has a molecular weight of 370.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone is sourced from PubChem (CID 58023873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).