8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide

C21H27N4O+ — CID 21082890

IUPAC8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide
SMILESCCc1cccc(CC)c1CNC1=CC=C[N+]2(C(N)=O)C1=NC(C)=C2C
InChIInChI=1S/C21H26N4O/c1-5-16-9-7-10-17(6-2)18(16)13-23-19-11-8-12-25(21(22)26)15(4)14(3)24-20(19)25/h7-12,23H,5-6,13H2,1-4H3,(H-,22,26)/p+1
InChIKeyDWKBTJITJNIGGU-UHFFFAOYSA-O
MW351.47 g/mol
LogP3.87
Rot. Bonds5

About 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide

8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide (PubChem CID 21082890) has the molecular formula C21H27N4O+ and a molecular weight of 351.47 g/mol. Its IUPAC name is 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide.

Molecular Properties

Compound Name8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide
PubChem CID21082890
Molecular FormulaC21H27N4O+
Molecular Weight351.47 g/mol
Exact Mass351.22
IUPAC Name8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide
SMILESCCc1cccc(CC)c1CNC1=CC=C[N+]2(C(N)=O)C1=NC(C)=C2C
InChIInChI=1S/C21H26N4O/c1-5-16-9-7-10-17(6-2)18(16)13-23-19-11-8-12-25(21(22)26)15(4)14(3)24-20(19)25/h7-12,23H,5-6,13H2,1-4H3,(H-,22,26)/p+1
InChIKeyDWKBTJITJNIGGU-UHFFFAOYSA-O
XLogP3.87
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide?
The IUPAC name of 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide (CID 21082890) is 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide.
What is the SMILES notation for 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide?
The canonical SMILES for 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide is CCc1cccc(CC)c1CNC1=CC=C[N+]2(C(N)=O)C1=NC(C)=C2C.
What is the InChIKey of 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide?
The InChIKey is DWKBTJITJNIGGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O/c1-5-16-9-7-10-17(6-2)18(16)13-23-19-11-8-12-25(21(22)26)15(4)14(3)24-20(19)25/h7-12,23H,5-6,13H2,1-4H3,(H-,22,26)/p+1.
What are the key properties of 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide?
8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-diethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-4-ium-4-carboxamide is sourced from PubChem (CID 21082890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).