3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C20H22ClN3O2 — CID 24882615

IUPAC3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESNCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H22ClN3O2/c21-15-9-10-16-18(12-15)24(13-14-6-2-1-3-7-14)20(26)17(23-19(16)25)8-4-5-11-22/h1-3,6-7,9-10,12,17H,4-5,8,11,13,22H2,(H,23,25)
InChIKeyYJDGJKULBWAHHK-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.11
Rot. Bonds6

About 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione

3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 24882615) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID24882615
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESNCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H22ClN3O2/c21-15-9-10-16-18(12-15)24(13-14-6-2-1-3-7-14)20(26)17(23-19(16)25)8-4-5-11-22/h1-3,6-7,9-10,12,17H,4-5,8,11,13,22H2,(H,23,25)
InChIKeyYJDGJKULBWAHHK-UHFFFAOYSA-N
XLogP3.11
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 24882615) is 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione is NCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is YJDGJKULBWAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-15-9-10-16-18(12-15)24(13-14-6-2-1-3-7-14)20(26)17(23-19(16)25)8-4-5-11-22/h1-3,6-7,9-10,12,17H,4-5,8,11,13,22H2,(H,23,25).
What are the key properties of 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 371.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-1-benzyl-8-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 24882615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).