1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C16H22N2O2 — CID 79908541

IUPAC1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCCC1NC(=O)c2ccccc2N(C(C)CC)C1=O
InChIInChI=1S/C16H22N2O2/c1-4-8-13-16(20)18(11(3)5-2)14-10-7-6-9-12(14)15(19)17-13/h6-7,9-11,13H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyLGFNIPQIKQEZFT-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.73
Rot. Bonds4

About 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 79908541) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID79908541
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCCC1NC(=O)c2ccccc2N(C(C)CC)C1=O
InChIInChI=1S/C16H22N2O2/c1-4-8-13-16(20)18(11(3)5-2)14-10-7-6-9-12(14)15(19)17-13/h6-7,9-11,13H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyLGFNIPQIKQEZFT-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 79908541) is 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCCC1NC(=O)c2ccccc2N(C(C)CC)C1=O.
What is the InChIKey of 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is LGFNIPQIKQEZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-8-13-16(20)18(11(3)5-2)14-10-7-6-9-12(14)15(19)17-13/h6-7,9-11,13H,4-5,8H2,1-3H3,(H,17,19).
What are the key properties of 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79908541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).