1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C17H24N2O2 — CID 79909583

IUPAC1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(C)CCN1C(=O)C(C(C)C)NC(=O)c2ccccc21
InChIInChI=1S/C17H24N2O2/c1-11(2)9-10-19-14-8-6-5-7-13(14)16(20)18-15(12(3)4)17(19)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,20)
InChIKeyXJFDBZQXGGVDOK-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.83
Rot. Bonds4

About 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 79909583) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID79909583
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(C)CCN1C(=O)C(C(C)C)NC(=O)c2ccccc21
InChIInChI=1S/C17H24N2O2/c1-11(2)9-10-19-14-8-6-5-7-13(14)16(20)18-15(12(3)4)17(19)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,20)
InChIKeyXJFDBZQXGGVDOK-UHFFFAOYSA-N
XLogP2.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 79909583) is 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CC(C)CCN1C(=O)C(C(C)C)NC(=O)c2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is XJFDBZQXGGVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)9-10-19-14-8-6-5-7-13(14)16(20)18-15(12(3)4)17(19)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,20).
What are the key properties of 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 288.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79909583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).