N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide

C20H18N2O3 — CID 51323882

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
SMILESCC(NC(=O)c1ccc(-n2cccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O3/c1-14(16-6-9-18-19(12-16)25-13-24-18)21-20(23)15-4-7-17(8-5-15)22-10-2-3-11-22/h2-12,14H,13H2,1H3,(H,21,23)
InChIKeyLLHIVSAMTFGMDG-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.70
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide (PubChem CID 51323882) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
PubChem CID51323882
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
SMILESCC(NC(=O)c1ccc(-n2cccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O3/c1-14(16-6-9-18-19(12-16)25-13-24-18)21-20(23)15-4-7-17(8-5-15)22-10-2-3-11-22/h2-12,14H,13H2,1H3,(H,21,23)
InChIKeyLLHIVSAMTFGMDG-UHFFFAOYSA-N
XLogP3.70
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide 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-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-(4-methylphenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 55577942
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-imidazol-1-ylpyridine-3-carboxamide
CID 134002047
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 24610188
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51582804
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18143617
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55790801

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide (CID 51323882) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide is CC(NC(=O)c1ccc(-n2cccc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is LLHIVSAMTFGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14(16-6-9-18-19(12-16)25-13-24-18)21-20(23)15-4-7-17(8-5-15)22-10-2-3-11-22/h2-12,14H,13H2,1H3,(H,21,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 334.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 51323882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).