N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide

C21H19N3O3 — CID 126206096

IUPACN-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-14-10-17(12-22-18-8-9-19-20(11-18)27-13-26-19)15(2)24(14)23-21(25)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,25)/b22-12+
InChIKeyFHZPUWFSIAXGLX-WSDLNYQXSA-N
MW361.40 g/mol
LogP3.97
Rot. Bonds4

About N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 126206096) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID126206096
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-14-10-17(12-22-18-8-9-19-20(11-18)27-13-26-19)15(2)24(14)23-21(25)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,25)/b22-12+
InChIKeyFHZPUWFSIAXGLX-WSDLNYQXSA-N
XLogP3.97
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390483
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(1,3-benzodioxol-5-yl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855868
N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4212891
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126226008
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
N-[3-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]benzamide
CID 10404917
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
CID 6957315

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide (CID 126206096) is N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is FHZPUWFSIAXGLX-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-10-17(12-22-18-8-9-19-20(11-18)27-13-26-19)15(2)24(14)23-21(25)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,25)/b22-12+.
What are the key properties of N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 361.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 126206096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).