4-[2-(methylamino)benzimidazol-1-yl]butan-2-one

C12H15N3O — CID 82359502

IUPAC4-[2-(methylamino)benzimidazol-1-yl]butan-2-one
SMILESCNc1nc2ccccc2n1CCC(C)=O
InChIInChI=1S/C12H15N3O/c1-9(16)7-8-15-11-6-4-3-5-10(11)14-12(15)13-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyBSTYRFDQHUUMEJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.06
Rot. Bonds4

About 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one

4-[2-(methylamino)benzimidazol-1-yl]butan-2-one (PubChem CID 82359502) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(methylamino)benzimidazol-1-yl]butan-2-one
PubChem CID82359502
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-[2-(methylamino)benzimidazol-1-yl]butan-2-one
SMILESCNc1nc2ccccc2n1CCC(C)=O
InChIInChI=1S/C12H15N3O/c1-9(16)7-8-15-11-6-4-3-5-10(11)14-12(15)13-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyBSTYRFDQHUUMEJ-UHFFFAOYSA-N
XLogP2.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(ethylamino)benzimidazol-1-yl]butan-2-one
CID 82359609
3-[2-(methylamino)benzimidazol-1-yl]propan-1-ol
CID 82359483
4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
CID 30906910
N-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine
CID 82359477
ethyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 10376688
2-[2-(methylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 82359384
1-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzimidazol-2-amine
CID 82359465
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
ethyl 3-[2-(propylamino)benzimidazol-1-yl]propanoate
CID 82359735
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
hexyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 82359428

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one (CID 82359502) is 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one is CNc1nc2ccccc2n1CCC(C)=O.
What is the InChIKey of 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one?
The InChIKey is BSTYRFDQHUUMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(16)7-8-15-11-6-4-3-5-10(11)14-12(15)13-2/h3-6H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one?
4-[2-(methylamino)benzimidazol-1-yl]butan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)benzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 82359502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).