3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one

C15H22N4O — CID 107423525

IUPAC3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one
SMILESCC1(NCCCn2c(=O)[nH]c3ccccc32)CCNC1
InChIInChI=1S/C15H22N4O/c1-15(7-9-16-11-15)17-8-4-10-19-13-6-3-2-5-12(13)18-14(19)20/h2-3,5-6,16-17H,4,7-11H2,1H3,(H,18,20)
InChIKeyDDYHPRAQFJJUMR-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.06
Rot. Bonds5

About 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one

3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one (PubChem CID 107423525) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one
PubChem CID107423525
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one
SMILESCC1(NCCCn2c(=O)[nH]c3ccccc32)CCNC1
InChIInChI=1S/C15H22N4O/c1-15(7-9-16-11-15)17-8-4-10-19-13-6-3-2-5-12(13)18-14(19)20/h2-3,5-6,16-17H,4,7-11H2,1H3,(H,18,20)
InChIKeyDDYHPRAQFJJUMR-UHFFFAOYSA-N
XLogP1.06
TPSA61.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one (CID 107423525) is 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one is CC1(NCCCn2c(=O)[nH]c3ccccc32)CCNC1.
What is the InChIKey of 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one?
The InChIKey is DDYHPRAQFJJUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(7-9-16-11-15)17-8-4-10-19-13-6-3-2-5-12(13)18-14(19)20/h2-3,5-6,16-17H,4,7-11H2,1H3,(H,18,20).
What are the key properties of 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one?
3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one has a molecular weight of 274.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methylpyrrolidin-3-yl)amino]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 107423525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).