4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

C19H27N3O3 — CID 53384201

IUPAC4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCCCCCNC(=O)C1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-5-6-9-12-20-16(23)15-17(24)21-14-11-8-7-10-13(14)18(25)22(15)19(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyVURWULGBBTXKHJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.55
Rot. Bonds5

About 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (PubChem CID 53384201) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
PubChem CID53384201
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCCCCCNC(=O)C1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-5-6-9-12-20-16(23)15-17(24)21-14-11-8-7-10-13(14)18(25)22(15)19(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyVURWULGBBTXKHJ-UHFFFAOYSA-N
XLogP2.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (CID 53384201) is 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is CCCCCNC(=O)C1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The InChIKey is VURWULGBBTXKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-5-6-9-12-20-16(23)15-17(24)21-14-11-8-7-10-13(14)18(25)22(15)19(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,5-dioxo-N-pentyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 53384201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).