3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride

C12H17Cl2N3O3 — CID 90185727

IUPAC3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCCON1C(=O)C(N)C(=O)Nc2ccccc21.Cl.Cl
InChIInChI=1S/C12H15N3O3.2ClH/c1-2-7-18-15-9-6-4-3-5-8(9)14-11(16)10(13)12(15)17;;/h3-6,10H,2,7,13H2,1H3,(H,14,16);2*1H
InChIKeyCYQGAFMJRIPLBQ-UHFFFAOYSA-N
MW322.19 g/mol
LogP1.48
Rot. Bonds3

About 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride

3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 90185727) has the molecular formula C12H17Cl2N3O3 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID90185727
Molecular FormulaC12H17Cl2N3O3
Molecular Weight322.19 g/mol
Exact Mass321.06
IUPAC Name3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCCON1C(=O)C(N)C(=O)Nc2ccccc21.Cl.Cl
InChIInChI=1S/C12H15N3O3.2ClH/c1-2-7-18-15-9-6-4-3-5-8(9)14-11(16)10(13)12(15)17;;/h3-6,10H,2,7,13H2,1H3,(H,14,16);2*1H
InChIKeyCYQGAFMJRIPLBQ-UHFFFAOYSA-N
XLogP1.48
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 90185727) is 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCCON1C(=O)C(N)C(=O)Nc2ccccc21.Cl.Cl.
What is the InChIKey of 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is CYQGAFMJRIPLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.2ClH/c1-2-7-18-15-9-6-4-3-5-8(9)14-11(16)10(13)12(15)17;;/h3-6,10H,2,7,13H2,1H3,(H,14,16);2*1H.
What are the key properties of 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride?
3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 322.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-propoxy-1H-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 90185727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).