1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H27N3O5 — CID 16964961

IUPAC1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1OCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
InChIInChI=1S/C28H27N3O5/c1-33-23-9-4-5-10-24(23)34-14-6-13-30-22-8-3-2-7-21(22)29-28(30)19-15-27(32)31(17-19)20-11-12-25-26(16-20)36-18-35-25/h2-5,7-12,16,19H,6,13-15,17-18H2,1H3
InChIKeyZCQGWTGNKRKNSJ-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.76
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964961) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID16964961
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1OCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
InChIInChI=1S/C28H27N3O5/c1-33-23-9-4-5-10-24(23)34-14-6-13-30-22-8-3-2-7-21(22)29-28(30)19-15-27(32)31(17-19)20-11-12-25-26(16-20)36-18-35-25/h2-5,7-12,16,19H,6,13-15,17-18H2,1H3
InChIKeyZCQGWTGNKRKNSJ-UHFFFAOYSA-N
XLogP4.76
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964982
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964956
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-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964792
(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813586
1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753786
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964838
1-(1,3-benzodioxol-5-yl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964878
(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814113
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964765
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 16964843
1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005116

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964961) is 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1OCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is ZCQGWTGNKRKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-33-23-9-4-5-10-24(23)34-14-6-13-30-22-8-3-2-7-21(22)29-28(30)19-15-27(32)31(17-19)20-11-12-25-26(16-20)36-18-35-25/h2-5,7-12,16,19H,6,13-15,17-18H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 485.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).