1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one

C21H19N3O3 — CID 16964882

IUPAC1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC=CCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
InChIInChI=1S/C21H19N3O3/c1-2-9-23-17-6-4-3-5-16(17)22-21(23)14-10-20(25)24(12-14)15-7-8-18-19(11-15)27-13-26-18/h2-8,11,14H,1,9-10,12-13H2
InChIKeyZFHDKAQEVNCNHG-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.47
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 16964882) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID16964882
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC=CCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
InChIInChI=1S/C21H19N3O3/c1-2-9-23-17-6-4-3-5-16(17)22-21(23)14-10-20(25)24(12-14)15-7-8-18-19(11-15)27-13-26-18/h2-8,11,14H,1,9-10,12-13H2
InChIKeyZFHDKAQEVNCNHG-UHFFFAOYSA-N
XLogP3.47
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964878
1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964916
1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964911
4-(1-benzylbenzimidazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 16964735
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964716
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964772
2-[2-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 16965011
1-(1,3-benzodioxol-5-yl)-4-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 16964951
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 16964843
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964961
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964956
(4S)-1-(2-fluorophenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080526

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one (CID 16964882) is 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one is C=CCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is ZFHDKAQEVNCNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-9-23-17-6-4-3-5-16(17)22-21(23)14-10-20(25)24(12-14)15-7-8-18-19(11-15)27-13-26-18/h2-8,11,14H,1,9-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 361.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 16964882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).