3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one

C15H18N4O — CID 126689254

IUPAC3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one
SMILESC=CCn1c(N)nc2cc(C3CCN(C)C3=O)ccc21
InChIInChI=1S/C15H18N4O/c1-3-7-19-13-5-4-10(9-12(13)17-15(19)16)11-6-8-18(2)14(11)20/h3-5,9,11H,1,6-8H2,2H3,(H2,16,17)
InChIKeyXWBSJUGHRMXAKD-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one

3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one (PubChem CID 126689254) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one
PubChem CID126689254
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one
SMILESC=CCn1c(N)nc2cc(C3CCN(C)C3=O)ccc21
InChIInChI=1S/C15H18N4O/c1-3-7-19-13-5-4-10(9-12(13)17-15(19)16)11-6-8-18(2)14(11)20/h3-5,9,11H,1,6-8H2,2H3,(H2,16,17)
InChIKeyXWBSJUGHRMXAKD-UHFFFAOYSA-N
XLogP1.75
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one (CID 126689254) is 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one is C=CCn1c(N)nc2cc(C3CCN(C)C3=O)ccc21.
What is the InChIKey of 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one?
The InChIKey is XWBSJUGHRMXAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-7-19-13-5-4-10(9-12(13)17-15(19)16)11-6-8-18(2)14(11)20/h3-5,9,11H,1,6-8H2,2H3,(H2,16,17).
What are the key properties of 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one?
3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one has a molecular weight of 270.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-prop-2-enylbenzimidazol-5-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 126689254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).