[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C18H22N2O5 — CID 9128602

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NC(=O)NC2CC2)cc1C
InChIInChI=1S/C18H22N2O5/c1-11-3-4-13(9-12(11)2)15(21)7-8-17(23)25-10-16(22)20-18(24)19-14-5-6-14/h3-4,9,14H,5-8,10H2,1-2H3,(H2,19,20,22,24)
InChIKeyQMGJYHZSXNFAEN-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.80
Rot. Bonds7

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128602) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128602
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NC(=O)NC2CC2)cc1C
InChIInChI=1S/C18H22N2O5/c1-11-3-4-13(9-12(11)2)15(21)7-8-17(23)25-10-16(22)20-18(24)19-14-5-6-14/h3-4,9,14H,5-8,10H2,1-2H3,(H2,19,20,22,24)
InChIKeyQMGJYHZSXNFAEN-UHFFFAOYSA-N
XLogP1.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708768
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579597
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128500
N-cyclopropyl-5-(3,4-dimethylphenyl)-5-oxopentanamide
CID 94272868
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7981850
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868590
N-(cyclohexylcarbamoyl)-2-(3,4-dimethylphenoxy)acetamide
CID 7610559
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019107
[2-(2-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611519
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840574
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128602) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)NC(=O)NC2CC2)cc1C.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is QMGJYHZSXNFAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-3-4-13(9-12(11)2)15(21)7-8-17(23)25-10-16(22)20-18(24)19-14-5-6-14/h3-4,9,14H,5-8,10H2,1-2H3,(H2,19,20,22,24).
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 346.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).