N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C21H18FN3O3 — CID 6901965

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3/c1-13-9-18(14(2)25(13)17-6-4-16(22)5-7-17)21(26)24-23-11-15-3-8-19-20(10-15)28-12-27-19/h3-11H,12H2,1-2H3,(H,24,26)/b23-11+
InChIKeyOEERGFCLDPQQQF-FOKLQQMPSA-N
MW379.39 g/mol
LogP3.73
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 6901965) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID6901965
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3/c1-13-9-18(14(2)25(13)17-6-4-16(22)5-7-17)21(26)24-23-11-15-3-8-19-20(10-15)28-12-27-19/h3-11H,12H2,1-2H3,(H,24,26)/b23-11+
InChIKeyOEERGFCLDPQQQF-FOKLQQMPSA-N
XLogP3.73
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide 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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
CID 6866216
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
(Z)-N'-((E)-4-(benzo[d][1,3]dioxol-5-yl)but-3-en-2-ylidene)nicotinohydrazide
CID 5398054
(Z)-N'-((E)-4-(benzo[d][1,3]dioxol-5-yl)but-3-en-2-ylidene)isonicotinohydrazide
CID 5414257
N'-[(1Z,2E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ylidene]pyridine-3-carbohydrazide
CID 5608852
N'-[(2Z,3E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]-6-methylpyridine-3-carbohydrazide
CID 6081408
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-methylquinoline-4-carbohydrazide
CID 6867021
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-1H-indole-3-carboxamide
CID 9658754
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-phenylquinoline-4-carbohydrazide
CID 9664879
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 135736529

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 6901965) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is OEERGFCLDPQQQF-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-13-9-18(14(2)25(13)17-6-4-16(22)5-7-17)21(26)24-23-11-15-3-8-19-20(10-15)28-12-27-19/h3-11H,12H2,1-2H3,(H,24,26)/b23-11+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 6901965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).