2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid

C18H20N2O4 — CID 155235881

IUPAC2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid
SMILESCOc1cc(/N=C/N(C)C)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c1-20(2)12-19-15-10-16(23-3)17(9-14(15)18(21)22)24-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,21,22)/b19-12+
InChIKeyPZUWVMUBRICWHZ-XDHOZWIPSA-N
MW328.37 g/mol
LogP3.19
Rot. Bonds7

About 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid

2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid (PubChem CID 155235881) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid
PubChem CID155235881
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid
SMILESCOc1cc(/N=C/N(C)C)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c1-20(2)12-19-15-10-16(23-3)17(9-14(15)18(21)22)24-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,21,22)/b19-12+
InChIKeyPZUWVMUBRICWHZ-XDHOZWIPSA-N
XLogP3.19
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-(2,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71658250
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid (CID 155235881) is 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid is COc1cc(/N=C/N(C)C)c(C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid?
The InChIKey is PZUWVMUBRICWHZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-20(2)12-19-15-10-16(23-3)17(9-14(15)18(21)22)24-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,21,22)/b19-12+.
What are the key properties of 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid?
2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 155235881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).