dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate

C24H24N2O5 — CID 168647009

IUPACdimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NCCOc2ccccc2)C=CC=C1
InChIInChI=1S/C24H24N2O5/c1-29-23(27)19-12-8-9-16-26(22(19)24(28)30-2)21-14-7-6-13-20(21)25-15-17-31-18-10-4-3-5-11-18/h3-14,16,25H,15,17H2,1-2H3
InChIKeyVAPOYQCKKPABEH-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.67
Rot. Bonds8

About dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647009) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647009
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namedimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NCCOc2ccccc2)C=CC=C1
InChIInChI=1S/C24H24N2O5/c1-29-23(27)19-12-8-9-16-26(22(19)24(28)30-2)21-14-7-6-13-20(21)25-15-17-31-18-10-4-3-5-11-18/h3-14,16,25H,15,17H2,1-2H3
InChIKeyVAPOYQCKKPABEH-UHFFFAOYSA-N
XLogP3.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648236
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-[2-(3-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650035
3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
CID 168648856
dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648116
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
CID 168650107
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate (CID 168647009) is dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2NCCOc2ccccc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is VAPOYQCKKPABEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-29-23(27)19-12-8-9-16-26(22(19)24(28)30-2)21-14-7-6-13-20(21)25-15-17-31-18-10-4-3-5-11-18/h3-14,16,25H,15,17H2,1-2H3.
What are the key properties of dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).