1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine

C16H26N2O — CID 82246486

IUPAC1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCN1CC(C)(C)NCc2ccc(OC)cc21
InChIInChI=1S/C16H26N2O/c1-5-6-9-18-12-16(2,3)17-11-13-7-8-14(19-4)10-15(13)18/h7-8,10,17H,5-6,9,11-12H2,1-4H3
InChIKeyFRKXZZYLANSOAW-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.18
Rot. Bonds4

About 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine

1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 82246486) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID82246486
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCN1CC(C)(C)NCc2ccc(OC)cc21
InChIInChI=1S/C16H26N2O/c1-5-6-9-18-12-16(2,3)17-11-13-7-8-14(19-4)10-15(13)18/h7-8,10,17H,5-6,9,11-12H2,1-4H3
InChIKeyFRKXZZYLANSOAW-UHFFFAOYSA-N
XLogP3.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 82246486) is 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine is CCCCN1CC(C)(C)NCc2ccc(OC)cc21.
What is the InChIKey of 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is FRKXZZYLANSOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-5-6-9-18-12-16(2,3)17-11-13-7-8-14(19-4)10-15(13)18/h7-8,10,17H,5-6,9,11-12H2,1-4H3.
What are the key properties of 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 262.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-methoxy-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 82246486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).