3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid

C22H26N2O5 — CID 119107601

IUPAC3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2O5/c1-22(14-19(25)26,15-6-3-2-4-7-15)21(28)24-17-11-9-16(10-12-17)23-20(27)18-8-5-13-29-18/h5,8-13,15H,2-4,6-7,14H2,1H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyJSEPQACEIXLQMF-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.53
Rot. Bonds7

About 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid

3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid (PubChem CID 119107601) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
PubChem CID119107601
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2O5/c1-22(14-19(25)26,15-6-3-2-4-7-15)21(28)24-17-11-9-16(10-12-17)23-20(27)18-8-5-13-29-18/h5,8-13,15H,2-4,6-7,14H2,1H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyJSEPQACEIXLQMF-UHFFFAOYSA-N
XLogP4.53
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic 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

4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773737
N-[4-(cyclohexanecarbonylamino)phenyl]furan-2-carboxamide
CID 3149814
N-[4-[(2-cyclohexylacetyl)amino]phenyl]furan-2-carboxamide
CID 30783674
N-[4-(2,2-diphenylpropanoylamino)phenyl]furan-2-carboxamide
CID 1273131
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[(cyclohexanecarbonylamino)methyl]phenyl]furan-2-carboxamide
CID 42017935
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
2-[1-[2-[4-(furan-2-carbonylamino)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31265150
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]furan-2-carboxamide
CID 43624586
N-[3-[[cyclohexyl(2,2-dimethylpropanoyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817047

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid (CID 119107601) is 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)(C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
The InChIKey is JSEPQACEIXLQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(14-19(25)26,15-6-3-2-4-7-15)21(28)24-17-11-9-16(10-12-17)23-20(27)18-8-5-13-29-18/h5,8-13,15H,2-4,6-7,14H2,1H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).