2-(4-methoxy-N-methylanilino)butanedioic acid

C12H15NO5 — CID 115144312

IUPAC2-(4-methoxy-N-methylanilino)butanedioic acid
SMILESCOc1ccc(N(C)C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO5/c1-13(10(12(16)17)7-11(14)15)8-3-5-9(18-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJBNHWTAMRAULTL-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.06
Rot. Bonds6

About 2-(4-methoxy-N-methylanilino)butanedioic acid

2-(4-methoxy-N-methylanilino)butanedioic acid (PubChem CID 115144312) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(4-methoxy-N-methylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-methylanilino)butanedioic acid
PubChem CID115144312
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(4-methoxy-N-methylanilino)butanedioic acid
SMILESCOc1ccc(N(C)C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO5/c1-13(10(12(16)17)7-11(14)15)8-3-5-9(18-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJBNHWTAMRAULTL-UHFFFAOYSA-N
XLogP1.06
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(4-methoxy-N-methylanilino)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxy-N-methylanilino)butanedioic acid
CID 115144348
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
CID 115220604
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-methylanilino)butanedioic acid?
The IUPAC name of 2-(4-methoxy-N-methylanilino)butanedioic acid (CID 115144312) is 2-(4-methoxy-N-methylanilino)butanedioic acid.
What is the SMILES notation for 2-(4-methoxy-N-methylanilino)butanedioic acid?
The canonical SMILES for 2-(4-methoxy-N-methylanilino)butanedioic acid is COc1ccc(N(C)C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxy-N-methylanilino)butanedioic acid?
The InChIKey is JBNHWTAMRAULTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-13(10(12(16)17)7-11(14)15)8-3-5-9(18-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-methoxy-N-methylanilino)butanedioic acid?
2-(4-methoxy-N-methylanilino)butanedioic acid has a molecular weight of 253.25 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-methylanilino)butanedioic acid is sourced from PubChem (CID 115144312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).