diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate

C31H39NO4 — CID 56654920

IUPACdiethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCCCC1=CC(c2ccccc2)(c2ccccc2)C(C)N(CC)C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C31H39NO4/c1-6-10-17-24-22-31(25-18-13-11-14-19-25,26-20-15-12-16-21-26)23(5)32(7-2)28(30(34)36-9-4)27(24)29(33)35-8-3/h11-16,18-23H,6-10,17H2,1-5H3
InChIKeyUZCUKHSMFBPIDI-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.19
Rot. Bonds10

About diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate

diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56654920) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56654920
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Namediethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCCCC1=CC(c2ccccc2)(c2ccccc2)C(C)N(CC)C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C31H39NO4/c1-6-10-17-24-22-31(25-18-13-11-14-19-25,26-20-15-12-16-21-26)23(5)32(7-2)28(30(34)36-9-4)27(24)29(33)35-8-3/h11-16,18-23H,6-10,17H2,1-5H3
InChIKeyUZCUKHSMFBPIDI-UHFFFAOYSA-N
XLogP6.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
CID 56654918
Ethyl 2-[[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]cyclopentene-1-carboxylate;methane
CID 144447481
Ethyl 2-[[1-ethoxy-1-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]cyclopentene-1-carboxylate
CID 144447517
dimethyl 2-ethyl-3,3,5-triphenyl-1-propyl-2H-azepine-6,7-dicarboxylate
CID 56650139
dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate
CID 56650140
dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650141
Diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate
CID 56650142
Diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate
CID 56650473
dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650474
diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650475
dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650812
diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650813

Frequently Asked Questions

What is the IUPAC name of diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate (CID 56654920) is diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate is CCCCC1=CC(c2ccccc2)(c2ccccc2)C(C)N(CC)C(C(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is UZCUKHSMFBPIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-6-10-17-24-22-31(25-18-13-11-14-19-25,26-20-15-12-16-21-26)23(5)32(7-2)28(30(34)36-9-4)27(24)29(33)35-8-3/h11-16,18-23H,6-10,17H2,1-5H3.
What are the key properties of diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 489.66 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-butyl-1-ethyl-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).