2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid

C13H17NO4 — CID 103231889

IUPAC2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(NC2CCC2C(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-17-8-3-5-11(12(7-8)18-2)14-10-6-4-9(10)13(15)16/h3,5,7,9-10,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyPRUFGCMCDOKRHF-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.98
Rot. Bonds5

About 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid

2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid (PubChem CID 103231889) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid
PubChem CID103231889
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(NC2CCC2C(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-17-8-3-5-11(12(7-8)18-2)14-10-6-4-9(10)13(15)16/h3,5,7,9-10,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyPRUFGCMCDOKRHF-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid
CID 67981434
N-(2,5-dimethylcyclohexyl)-2,4-dimethoxyaniline
CID 64774711
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806
6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17379150
N-(2,4-dimethoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309711
N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
CID 102670987
cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
4-(2,4-dimethoxyanilino)piperidine-1-carboxamide
CID 43758070
N'-(2,4-dimethoxyphenyl)-N-(2-methylcyclohexyl)oxamide
CID 3220604
(2,4-dimethoxyphenyl)hydrazine;oxalic acid
CID 138619968
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid (CID 103231889) is 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid is COc1ccc(NC2CCC2C(=O)O)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid?
The InChIKey is PRUFGCMCDOKRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-8-3-5-11(12(7-8)18-2)14-10-6-4-9(10)13(15)16/h3,5,7,9-10,14H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid?
2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103231889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).