dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate

C20H23ClN2O4 — CID 168647218

IUPACdimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCCN(CC)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1Cl
InChIInChI=1S/C20H23ClN2O4/c1-5-22(6-2)17-11-10-14(13-16(17)21)23-12-8-7-9-15(19(24)26-3)18(23)20(25)27-4/h7-13H,5-6H2,1-4H3
InChIKeyOMAOTMFATFXMAN-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.68
Rot. Bonds6

About dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647218) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647218
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namedimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCCN(CC)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1Cl
InChIInChI=1S/C20H23ClN2O4/c1-5-22(6-2)17-11-10-14(13-16(17)21)23-12-8-7-9-15(19(24)26-3)18(23)20(25)27-4/h7-13H,5-6H2,1-4H3
InChIKeyOMAOTMFATFXMAN-UHFFFAOYSA-N
XLogP3.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647972
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate (CID 168647218) is dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate is CCN(CC)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1Cl.
What is the InChIKey of dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is OMAOTMFATFXMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-5-22(6-2)17-11-10-14(13-16(17)21)23-12-8-7-9-15(19(24)26-3)18(23)20(25)27-4/h7-13H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 390.87 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).