3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione

C19H21N3O2 — CID 10615907

IUPAC3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCCCCN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C19H21N3O2/c1-2-3-13-21-15-11-7-8-12-16(15)22(14-9-5-4-6-10-14)19(24)17(20)18(21)23/h4-12,17H,2-3,13,20H2,1H3
InChIKeyQCPCKJPVANLKIS-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.83
Rot. Bonds4

About 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione

3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 10615907) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID10615907
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCCCCN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C19H21N3O2/c1-2-3-13-21-15-11-7-8-12-16(15)22(14-9-5-4-6-10-14)19(24)17(20)18(21)23/h4-12,17H,2-3,13,20H2,1H3
InChIKeyQCPCKJPVANLKIS-UHFFFAOYSA-N
XLogP2.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 10615907) is 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione is CCCCN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is QCPCKJPVANLKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-3-13-21-15-11-7-8-12-16(15)22(14-9-5-4-6-10-14)19(24)17(20)18(21)23/h4-12,17H,2-3,13,20H2,1H3.
What are the key properties of 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 323.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 10615907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).