3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C16H22N2O3 — CID 106459188

IUPAC3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCCOCCN1C(=O)C(CC)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-3-10-21-11-9-18-14-8-6-5-7-12(14)15(19)17-13(4-2)16(18)20/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyNQVZZLAOTXRPSQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.97
Rot. Bonds6

About 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 106459188) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID106459188
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCCOCCN1C(=O)C(CC)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-3-10-21-11-9-18-14-8-6-5-7-12(14)15(19)17-13(4-2)16(18)20/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyNQVZZLAOTXRPSQ-UHFFFAOYSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910662
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634
3-methyl-1-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910927
3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910648
3-ethyl-1-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 115979756
1-butan-2-yl-3-ethyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79907697
3-methyl-1-(2-propoxyethyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 106456411
3-ethyl-1-(oxolan-3-yl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910128
1,3-bis(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909055
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
3-ethyl-1-(2-propoxyethyl)-6-propylpiperazine-2,5-dione
CID 106458998
1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909583

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 106459188) is 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCCOCCN1C(=O)C(CC)NC(=O)c2ccccc21.
What is the InChIKey of 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is NQVZZLAOTXRPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10-21-11-9-18-14-8-6-5-7-12(14)15(19)17-13(4-2)16(18)20/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,19).
What are the key properties of 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-propoxyethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 106459188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).