4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C21H25NO5 — CID 119230206

IUPAC4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)NC3CCC(C(=O)O)CC3)o2)c(C)c1
InChIInChI=1S/C21H25NO5/c1-13-3-9-18(14(2)11-13)26-12-17-8-10-19(27-17)20(23)22-16-6-4-15(5-7-16)21(24)25/h3,8-11,15-16H,4-7,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZKQORDGXVDZTOI-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.85
Rot. Bonds6

About 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119230206) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119230206
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)NC3CCC(C(=O)O)CC3)o2)c(C)c1
InChIInChI=1S/C21H25NO5/c1-13-3-9-18(14(2)11-13)26-12-17-8-10-19(27-17)20(23)22-16-6-4-15(5-7-16)21(24)25/h3,8-11,15-16H,4-7,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZKQORDGXVDZTOI-UHFFFAOYSA-N
XLogP3.85
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-cyclopentyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452624
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119458931
5-[(2,4-dimethylphenoxy)methyl]-N-(2-methylpiperidin-4-yl)furan-2-carboxamide
CID 120600343
5-[(2,4-dimethylphenoxy)methyl]-N-(2-methylpiperidin-4-yl)furan-2-carboxamide;hydrochloride
CID 120600342
5-[(4-chloro-2-methylphenoxy)methyl]-N-cyclohexylfuran-2-carboxamide
CID 19457491
(3R)-1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 129415278
5-[(4-chloro-2-methylphenoxy)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19457527
N-cyclopropyl-1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 49351081
(2R)-2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanoic acid
CID 119244528
5-[(2,4-dimethylphenoxy)methyl]-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]furan-2-carboxamide
CID 139012930
1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
CID 91644849
2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide
CID 56798552

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119230206) is 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)NC3CCC(C(=O)O)CC3)o2)c(C)c1.
What is the InChIKey of 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZKQORDGXVDZTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13-3-9-18(14(2)11-13)26-12-17-8-10-19(27-17)20(23)22-16-6-4-15(5-7-16)21(24)25/h3,8-11,15-16H,4-7,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 371.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).