1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

C22H25N5O — CID 155750148

IUPAC1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)c1
InChIInChI=1S/C22H25N5O/c1-4-17-10-19(13-23-12-17)22(28)26-20-7-5-6-18(11-20)16(2)24-8-9-25-21-14-27(3)15-21/h5-16,25H,4H2,1-3H3,(H,26,28)
InChIKeyASDJYZQLOOHAJN-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.96
Rot. Bonds8

About 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155750148) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

Compound Name1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
PubChem CID155750148
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)c1
InChIInChI=1S/C22H25N5O/c1-4-17-10-19(13-23-12-17)22(28)26-20-7-5-6-18(11-20)16(2)24-8-9-25-21-14-27(3)15-21/h5-16,25H,4H2,1-3H3,(H,26,28)
InChIKeyASDJYZQLOOHAJN-UHFFFAOYSA-N
XLogP3.96
TPSA71.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155750501
1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749693
1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749997
2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide
CID 155750171
2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide
CID 155749955
1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155750613
1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749963
2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide
CID 155749860
1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749824
3-N-(4-ethylphenyl)-5-N-(1-phenylethyl)pyridine-3,5-dicarboxamide
CID 109105379
N-(4-ethylphenyl)-5-(1-phenylethylamino)pyridine-3-carboxamide
CID 109232942
5-(4-ethylanilino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 109241837

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The IUPAC name of 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155750148) is 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.
What is the SMILES notation for 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The canonical SMILES for 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is CCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)c1.
What is the InChIKey of 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The InChIKey is ASDJYZQLOOHAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-4-17-10-19(13-23-12-17)22(28)26-20-7-5-6-18(11-20)16(2)24-8-9-25-21-14-27(3)15-21/h5-16,25H,4H2,1-3H3,(H,26,28).
What are the key properties of 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 375.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155750148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).