dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate

C22H25NO6 — CID 135078775

IUPACdimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1N(C)Cc1cccc(OC)c1OC)C(=O)OC
InChIInChI=1S/C22H25NO6/c1-23(14-16-10-8-12-19(26-2)20(16)27-3)18-11-7-6-9-15(18)13-17(21(24)28-4)22(25)29-5/h6-13H,14H2,1-5H3
InChIKeyBYLJHIZGDWPNPJ-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.07
Rot. Bonds8

About dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate

dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate (PubChem CID 135078775) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
PubChem CID135078775
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namedimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1N(C)Cc1cccc(OC)c1OC)C(=O)OC
InChIInChI=1S/C22H25NO6/c1-23(14-16-10-8-12-19(26-2)20(16)27-3)18-11-7-6-9-15(18)13-17(21(24)28-4)22(25)29-5/h6-13H,14H2,1-5H3
InChIKeyBYLJHIZGDWPNPJ-UHFFFAOYSA-N
XLogP3.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
CID 135078680
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
N-[(2,3-dimethoxyphenyl)methyl]-N-(2-phenoxyphenyl)acetamide
CID 71198512
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24566367
N-(2,6-dibromo-4-methylphenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 27239909
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 42913829
N-(tert-butylcarbamoyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2699241
2-hydroxyethyl N-[(2,3-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 79346244

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate (CID 135078775) is dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccccc1N(C)Cc1cccc(OC)c1OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The InChIKey is BYLJHIZGDWPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-23(14-16-10-8-12-19(26-2)20(16)27-3)18-11-7-6-9-15(18)13-17(21(24)28-4)22(25)29-5/h6-13H,14H2,1-5H3.
What are the key properties of dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate has a molecular weight of 399.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 135078775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).