1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

C23H24N4O3 — CID 155750501

IUPAC1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cc1
InChIInChI=1S/C23H24N4O3/c1-16(24-11-12-25-21-14-27(2)15-21)19-5-4-6-20(13-19)26-22(28)17-7-9-18(10-8-17)23(29)30-3/h4-16H,1-3H3,(H2-,24,25,26,28,29)
InChIKeyGKOXVRPROZJQNX-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.79
Rot. Bonds8

About 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155750501) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

Compound Name1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
PubChem CID155750501
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cc1
InChIInChI=1S/C23H24N4O3/c1-16(24-11-12-25-21-14-27(2)15-21)19-5-4-6-20(13-19)26-22(28)17-7-9-18(10-8-17)23(29)30-3/h4-16H,1-3H3,(H2-,24,25,26,28,29)
InChIKeyGKOXVRPROZJQNX-UHFFFAOYSA-N
XLogP3.79
TPSA84.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749997
1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155750148
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
1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749963
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
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
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-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749693
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3,5-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 24636290
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The IUPAC name of 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155750501) is 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.
What is the SMILES notation for 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The canonical SMILES for 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is COC(=O)c1ccc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cc1.
What is the InChIKey of 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The InChIKey is GKOXVRPROZJQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16(24-11-12-25-21-14-27(2)15-21)19-5-4-6-20(13-19)26-22(28)17-7-9-18(10-8-17)23(29)30-3/h4-16H,1-3H3,(H2-,24,25,26,28,29).
What are the key properties of 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 404.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).