3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one

C12H15N3O — CID 10632563

IUPAC3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCC1=NC(N)C(=O)N(C)c2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-9-8-6-4-5-7-10(8)15(2)12(16)11(13)14-9/h4-7,11H,3,13H2,1-2H3
InChIKeyKFQTWJNTJSSZPF-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.15
Rot. Bonds1

About 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one

3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 10632563) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID10632563
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCC1=NC(N)C(=O)N(C)c2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-9-8-6-4-5-7-10(8)15(2)12(16)11(13)14-9/h4-7,11H,3,13H2,1-2H3
InChIKeyKFQTWJNTJSSZPF-UHFFFAOYSA-N
XLogP1.15
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one (CID 10632563) is 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one is CCC1=NC(N)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KFQTWJNTJSSZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-9-8-6-4-5-7-10(8)15(2)12(16)11(13)14-9/h4-7,11H,3,13H2,1-2H3.
What are the key properties of 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one?
3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethyl-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10632563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).