1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane

C15H21N3O — CID 145225527

IUPAC1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane
SMILESCC.CC1CCn2c(nc3ccccc32)N(C)C1=O
InChIInChI=1S/C13H15N3O.C2H6/c1-9-7-8-16-11-6-4-3-5-10(11)14-13(16)15(2)12(9)17;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3
InChIKeyVZHAIBNASOQIGG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.07
Rot. Bonds

About 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane

1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane (PubChem CID 145225527) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane.

Molecular Properties

Compound Name1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane
PubChem CID145225527
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane
SMILESCC.CC1CCn2c(nc3ccccc32)N(C)C1=O
InChIInChI=1S/C13H15N3O.C2H6/c1-9-7-8-16-11-6-4-3-5-10(11)14-13(16)15(2)12(9)17;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3
InChIKeyVZHAIBNASOQIGG-UHFFFAOYSA-N
XLogP3.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane?
The IUPAC name of 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane (CID 145225527) is 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane.
What is the SMILES notation for 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane?
The canonical SMILES for 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane is CC.CC1CCn2c(nc3ccccc32)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane?
The InChIKey is VZHAIBNASOQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C2H6/c1-9-7-8-16-11-6-4-3-5-10(11)14-13(16)15(2)12(9)17;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3.
What are the key properties of 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane?
1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane has a molecular weight of 259.35 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-2-one;ethane is sourced from PubChem (CID 145225527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).