1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid

C21H22N2O4 — CID 120549335

IUPAC1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)c1cccc(NC(=O)CC2(C(=O)O)CCC2)c1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-23(17-9-3-2-4-10-17)19(25)15-7-5-8-16(13-15)22-18(24)14-21(20(26)27)11-6-12-21/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,22,24)(H,26,27)
InChIKeyXSNGABNGXFAJFW-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.55
Rot. Bonds6

About 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120549335) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120549335
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)c1cccc(NC(=O)CC2(C(=O)O)CCC2)c1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-23(17-9-3-2-4-10-17)19(25)15-7-5-8-16(13-15)22-18(24)14-21(20(26)27)11-6-12-21/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,22,24)(H,26,27)
InChIKeyXSNGABNGXFAJFW-UHFFFAOYSA-N
XLogP3.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(ethylamino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54820939
3-[(1-aminocyclohexanecarbonyl)amino]-N-methyl-N-phenylbenzamide
CID 119284412
3-[[2-(2,6-dimethylanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54818547
3-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837465
3-[[2-(2,3-dimethylanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54816099
3-[[2-(2-chloroanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54810348
3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 119714267
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837458
3-(cyclohexanecarbonylamino)-N-methyl-N-phenylbenzamide
CID 17227771
3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid
CID 49247310
3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54813421
3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-N-methyl-N-phenylbenzamide
CID 87010500

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120549335) is 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid is CN(C(=O)c1cccc(NC(=O)CC2(C(=O)O)CCC2)c1)c1ccccc1.
What is the InChIKey of 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is XSNGABNGXFAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23(17-9-3-2-4-10-17)19(25)15-7-5-8-16(13-15)22-18(24)14-21(20(26)27)11-6-12-21/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120549335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).