3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one

C16H18N4O — CID 136812792

IUPAC3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one
SMILESCC(C)n1c(-c2c[nH]ccc2=O)nc2cc(CN)ccc21
InChIInChI=1S/C16H18N4O/c1-10(2)20-14-4-3-11(8-17)7-13(14)19-16(20)12-9-18-6-5-15(12)21/h3-7,9-10H,8,17H2,1-2H3,(H,18,21)
InChIKeyAEJYOENXCDIXBU-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.43
Rot. Bonds3

About 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one

3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one (PubChem CID 136812792) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one
PubChem CID136812792
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one
SMILESCC(C)n1c(-c2c[nH]ccc2=O)nc2cc(CN)ccc21
InChIInChI=1S/C16H18N4O/c1-10(2)20-14-4-3-11(8-17)7-13(14)19-16(20)12-9-18-6-5-15(12)21/h3-7,9-10H,8,17H2,1-2H3,(H,18,21)
InChIKeyAEJYOENXCDIXBU-UHFFFAOYSA-N
XLogP2.43
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
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CID 4798604

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one (CID 136812792) is 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one is CC(C)n1c(-c2c[nH]ccc2=O)nc2cc(CN)ccc21.
What is the InChIKey of 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one?
The InChIKey is AEJYOENXCDIXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)20-14-4-3-11(8-17)7-13(14)19-16(20)12-9-18-6-5-15(12)21/h3-7,9-10H,8,17H2,1-2H3,(H,18,21).
What are the key properties of 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one?
3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one has a molecular weight of 282.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1-propan-2-ylbenzimidazol-2-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).