1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one

C14H16N4O — CID 23647065

IUPAC1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3cnc[nH]3)ccc21
InChIInChI=1S/C14H16N4O/c1-3-17-12-6-5-10(11-8-15-9-16-11)7-13(12)18(4-2)14(17)19/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyNXKXPZFFTPWWDY-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.23
Rot. Bonds3

About 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one

1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one (PubChem CID 23647065) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one
PubChem CID23647065
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3cnc[nH]3)ccc21
InChIInChI=1S/C14H16N4O/c1-3-17-12-6-5-10(11-8-15-9-16-11)7-13(12)18(4-2)14(17)19/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyNXKXPZFFTPWWDY-UHFFFAOYSA-N
XLogP2.23
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one (CID 23647065) is 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3cnc[nH]3)ccc21.
What is the InChIKey of 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one?
The InChIKey is NXKXPZFFTPWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-17-12-6-5-10(11-8-15-9-16-11)7-13(12)18(4-2)14(17)19/h5-9H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one?
1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one has a molecular weight of 256.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(1H-imidazol-5-yl)benzimidazol-2-one is sourced from PubChem (CID 23647065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).