1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione

C16H22N2O3 — CID 104650470

IUPAC1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
SMILESCOCCCCN1C(=O)C(C)(C)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-16(2)15(20)18(10-6-7-11-21-3)13-9-5-4-8-12(13)14(19)17-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,19)
InChIKeyWLHTVPWKDNZOAD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.97
Rot. Bonds5

About 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione

1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione (PubChem CID 104650470) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
PubChem CID104650470
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
SMILESCOCCCCN1C(=O)C(C)(C)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-16(2)15(20)18(10-6-7-11-21-3)13-9-5-4-8-12(13)14(19)17-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,19)
InChIKeyWLHTVPWKDNZOAD-UHFFFAOYSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione
CID 81114190
1-(4-methoxybutyl)-3,3-dimethylpiperazine-2,5-dione
CID 64967331
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
3,3-dimethyl-1-pentan-2-yl-4H-1,4-benzodiazepine-2,5-dione
CID 107888990
2-(3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)acetic acid
CID 82157084
1-cyclopentyl-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 82937150
1-(3-methoxypropyl)-4,4-dimethyl-3H-quinolin-2-one
CID 68791500
1-[2-(2-methoxyethyl)phenyl]-3,3-dimethylpiperazine-2,5-dione
CID 102908577
3-[3-(2-aminophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 43365746

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione (CID 104650470) is 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione is COCCCCN1C(=O)C(C)(C)NC(=O)c2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione?
The InChIKey is WLHTVPWKDNZOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)15(20)18(10-6-7-11-21-3)13-9-5-4-8-12(13)14(19)17-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,19).
What are the key properties of 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione?
1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 104650470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).