methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate

C12H16N2O3 — CID 163274673

IUPACmethyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1/N=C/N(C)C
InChIInChI=1S/C12H16N2O3/c1-14(2)8-13-11-7-9(16-3)5-6-10(11)12(15)17-4/h5-8H,1-4H3/b13-8+
InChIKeyWJKFKDZVKGHJFK-MDWZMJQESA-N
MW236.27 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate

methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate (PubChem CID 163274673) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate
PubChem CID163274673
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1/N=C/N(C)C
InChIInChI=1S/C12H16N2O3/c1-14(2)8-13-11-7-9(16-3)5-6-10(11)12(15)17-4/h5-8H,1-4H3/b13-8+
InChIKeyWJKFKDZVKGHJFK-MDWZMJQESA-N
XLogP1.70
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dimethylaminomethylideneamino)-4,5-dimethoxybenzoate
CID 163275550
N'-(4-methoxy-2-methylphenyl)-N,N-dimethylmethanimidamide
CID 25767
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
CID 75466311
methyl 2-(hydroxyiminomethyl)-5-methoxybenzoate
CID 164915529
methyl 5-[(2,5-dimethoxyphenyl)iminomethyl]-2-hydroxybenzoate
CID 135524534
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
dimethyl 2,5-bis(2,5-dimethoxy-N-methylanilino)benzene-1,4-dicarboxylate
CID 21058626
methyl 2-(dimethylaminomethylideneamino)-6,7-dimethoxyquinoline-3-carboxylate
CID 69372859
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate?
The IUPAC name of methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate (CID 163274673) is methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate?
The canonical SMILES for methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1/N=C/N(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate?
The InChIKey is WJKFKDZVKGHJFK-MDWZMJQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14(2)8-13-11-7-9(16-3)5-6-10(11)12(15)17-4/h5-8H,1-4H3/b13-8+.
What are the key properties of methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate?
methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate has a molecular weight of 236.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate is sourced from PubChem (CID 163274673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).