N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide

C22H19N3O3 — CID 129441391

IUPACN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C22H19N3O3/c1-16(8-9-17-10-11-20-21(14-17)28-15-27-20)23-24-22(26)18-6-2-3-7-19(18)25-12-4-5-13-25/h2-14H,15H2,1H3,(H,24,26)/b9-8+,23-16?
InChIKeyZGPHXYNBZDLLSL-IVBIPYPVSA-N
MW373.41 g/mol
LogP4.03
Rot. Bonds5

About N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide (PubChem CID 129441391) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
PubChem CID129441391
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C22H19N3O3/c1-16(8-9-17-10-11-20-21(14-17)28-15-27-20)23-24-22(26)18-6-2-3-7-19(18)25-12-4-5-13-25/h2-14H,15H2,1H3,(H,24,26)/b9-8+,23-16?
InChIKeyZGPHXYNBZDLLSL-IVBIPYPVSA-N
XLogP4.03
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012277
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126111152
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 825541
N-(1-phenylethylideneamino)-2-pyrrol-1-ylbenzamide
CID 5051594
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide (CID 129441391) is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide is CC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1-n1cccc1.
What is the InChIKey of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide?
The InChIKey is ZGPHXYNBZDLLSL-IVBIPYPVSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-16(8-9-17-10-11-20-21(14-17)28-15-27-20)23-24-22(26)18-6-2-3-7-19(18)25-12-4-5-13-25/h2-14H,15H2,1H3,(H,24,26)/b9-8+,23-16?.
What are the key properties of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide?
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide has a molecular weight of 373.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 129441391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).