3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine

C21H28N2O2 — CID 142644287

IUPAC3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC1(CC)CNc2cc(OC)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C21H28N2O2/c1-5-21(6-2)14-22-17-13-19(25-4)18(24-3)12-16(17)20(23-21)15-10-8-7-9-11-15/h7-13,20,22-23H,5-6,14H2,1-4H3
InChIKeyHDAUVMOJZVKXGQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.37
Rot. Bonds5

About 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine

3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 142644287) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID142644287
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC1(CC)CNc2cc(OC)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C21H28N2O2/c1-5-21(6-2)14-22-17-13-19(25-4)18(24-3)12-16(17)20(23-21)15-10-8-7-9-11-15/h7-13,20,22-23H,5-6,14H2,1-4H3
InChIKeyHDAUVMOJZVKXGQ-UHFFFAOYSA-N
XLogP4.37
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
CID 54429811
1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
CID 67694380
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
CID 153180317
1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one
CID 18665610
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005
(1R,3R)-3-ethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228516
6,7-dimethoxy-1-phenylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112511948
6,7-dimethoxy-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 6624972
(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine
CID 121381075
(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
CID 129037804
(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
CID 161356787
4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
CID 67468335

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine (CID 142644287) is 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine is CCC1(CC)CNc2cc(OC)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is HDAUVMOJZVKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-21(6-2)14-22-17-13-19(25-4)18(24-3)12-16(17)20(23-21)15-10-8-7-9-11-15/h7-13,20,22-23H,5-6,14H2,1-4H3.
What are the key properties of 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 340.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 142644287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).