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

C24H26N4O4 — CID 155749997

IUPAC1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cc1
InChIInChI=1S/C24H26N4O4/c1-4-31-24(30)32-22-10-8-18(9-11-22)23(29)27-20-7-5-6-19(14-20)17(2)25-12-13-26-21-15-28(3)16-21/h5-17,26H,4H2,1-3H3,(H,27,29)
InChIKeyUQZMPJNTMFUDIA-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.54
Rot. Bonds9

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

1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155749997) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

Compound Name1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
PubChem CID155749997
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cc1
InChIInChI=1S/C24H26N4O4/c1-4-31-24(30)32-22-10-8-18(9-11-22)23(29)27-20-7-5-6-19(14-20)17(2)25-12-13-26-21-15-28(3)16-21/h5-17,26H,4H2,1-3H3,(H,27,29)
InChIKeyUQZMPJNTMFUDIA-UHFFFAOYSA-N
XLogP4.54
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(4-methoxycarbonylbenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155750501
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-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide
CID 155749955
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749693
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930771

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The IUPAC name of 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155749997) is 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.
What is the SMILES notation for 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The canonical SMILES for 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cc1.
What is the InChIKey of 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The InChIKey is UQZMPJNTMFUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-4-31-24(30)32-22-10-8-18(9-11-22)23(29)27-20-7-5-6-19(14-20)17(2)25-12-13-26-21-15-28(3)16-21/h5-17,26H,4H2,1-3H3,(H,27,29).
What are the key properties of 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 434.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethoxycarbonyloxybenzoyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155749997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).