5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one

C13H17N3O2 — CID 116910558

IUPAC5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(=O)CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C
InChIInChI=1S/C13H17N3O2/c1-8(17)6-12(16(2)3)9-4-5-10-11(7-9)15-13(18)14-10/h4-5,7,12H,6H2,1-3H3,(H2,14,15,18)
InChIKeySDKZCKUOIWCVSJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.44
Rot. Bonds4

About 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 116910558) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID116910558
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(=O)CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C
InChIInChI=1S/C13H17N3O2/c1-8(17)6-12(16(2)3)9-4-5-10-11(7-9)15-13(18)14-10/h4-5,7,12H,6H2,1-3H3,(H2,14,15,18)
InChIKeySDKZCKUOIWCVSJ-UHFFFAOYSA-N
XLogP1.44
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(dimethylamino)-2-sulfanylethyl]-1,3-dihydrobenzimidazol-2-one
CID 116908844
4-(dimethylamino)-4-(2-methyl-3H-benzimidazol-5-yl)butan-2-one
CID 116910560
5-[1-(dimethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 116914662
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
4-(dimethylamino)-4-(4-methylphenyl)butan-2-one
CID 82126356
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanehydrazide
CID 116843911
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 20613953
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116957926
5-[4-amino-1-(dimethylamino)-2-methylbutyl]-1,3-dihydrobenzimidazol-2-one
CID 116905392

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one (CID 116910558) is 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one is CC(=O)CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C.
What is the InChIKey of 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SDKZCKUOIWCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(17)6-12(16(2)3)9-4-5-10-11(7-9)15-13(18)14-10/h4-5,7,12H,6H2,1-3H3,(H2,14,15,18).
What are the key properties of 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116910558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).