diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate

C20H27NO4 — CID 11439382

IUPACdiethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(C)=CCN1C
InChIInChI=1S/C20H27NO4/c1-5-24-18(22)20(19(23)25-6-2)17(16-10-8-7-9-11-16)14-15(3)12-13-21(20)4/h7-12,17H,5-6,13-14H2,1-4H3
InChIKeyGBJAZLPNFARWNK-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.92
Rot. Bonds5

About diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate

diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate (PubChem CID 11439382) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
PubChem CID11439382
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namediethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(C)=CCN1C
InChIInChI=1S/C20H27NO4/c1-5-24-18(22)20(19(23)25-6-2)17(16-10-8-7-9-11-16)14-15(3)12-13-21(20)4/h7-12,17H,5-6,13-14H2,1-4H3
InChIKeyGBJAZLPNFARWNK-UHFFFAOYSA-N
XLogP2.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 658963
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CID 102520538
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 10019591
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
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CID 101471522
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
CID 70676111

Frequently Asked Questions

What is the IUPAC name of diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate?
The IUPAC name of diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate (CID 11439382) is diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate.
What is the SMILES notation for diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate?
The canonical SMILES for diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(C)=CCN1C.
What is the InChIKey of diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate?
The InChIKey is GBJAZLPNFARWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-24-18(22)20(19(23)25-6-2)17(16-10-8-7-9-11-16)14-15(3)12-13-21(20)4/h7-12,17H,5-6,13-14H2,1-4H3.
What are the key properties of diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate?
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate is sourced from PubChem (CID 11439382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).