dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate

C20H24N2O5 — CID 168648381

IUPACdimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCCN(C)C)cc2)C=CC=C1
InChIInChI=1S/C20H24N2O5/c1-21(2)13-14-27-16-10-8-15(9-11-16)22-12-6-5-7-17(19(23)25-3)18(22)20(24)26-4/h5-12H,13-14H2,1-4H3
InChIKeyNYHKASGRERPOOG-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.12
Rot. Bonds7

About dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648381) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648381
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namedimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCCN(C)C)cc2)C=CC=C1
InChIInChI=1S/C20H24N2O5/c1-21(2)13-14-27-16-10-8-15(9-11-16)22-12-6-5-7-17(19(23)25-3)18(22)20(24)26-4/h5-12H,13-14H2,1-4H3
InChIKeyNYHKASGRERPOOG-UHFFFAOYSA-N
XLogP2.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648536
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
CID 82572923

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate (CID 168648381) is dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCCN(C)C)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is NYHKASGRERPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21(2)13-14-27-16-10-8-15(9-11-16)22-12-6-5-7-17(19(23)25-3)18(22)20(24)26-4/h5-12H,13-14H2,1-4H3.
What are the key properties of dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).