N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide

C21H20N2O3 — CID 94097285

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H20N2O3/c24-21(13-16-7-9-17(10-8-16)23-11-3-4-12-23)22-14-18-15-25-19-5-1-2-6-20(19)26-18/h1-12,18H,13-15H2,(H,22,24)/t18-/m1/s1
InChIKeyFGCRNAMORRSGDT-GOSISDBHSA-N
MW348.40 g/mol
LogP2.98
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 94097285) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID94097285
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H20N2O3/c24-21(13-16-7-9-17(10-8-16)23-11-3-4-12-23)22-14-18-15-25-19-5-1-2-6-20(19)26-18/h1-12,18H,13-15H2,(H,22,24)/t18-/m1/s1
InChIKeyFGCRNAMORRSGDT-GOSISDBHSA-N
XLogP2.98
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide 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

2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide (CID 94097285) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide is O=C(Cc1ccc(-n2cccc2)cc1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is FGCRNAMORRSGDT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21(13-16-7-9-17(10-8-16)23-11-3-4-12-23)22-14-18-15-25-19-5-1-2-6-20(19)26-18/h1-12,18H,13-15H2,(H,22,24)/t18-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 348.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 94097285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).