[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate

C21H22N2O4 — CID 32959819

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C21H22N2O4/c1-13-5-3-6-14(2)19(13)23-18(24)12-27-21(26)16-7-4-8-17(11-16)22-20(25)15-9-10-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVILORYHDABXDNZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.45
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate (PubChem CID 32959819) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
PubChem CID32959819
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C21H22N2O4/c1-13-5-3-6-14(2)19(13)23-18(24)12-27-21(26)16-7-4-8-17(11-16)22-20(25)15-9-10-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVILORYHDABXDNZ-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960065
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959940
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803868
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960391
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338879
[2-oxo-2-(4-propylphenyl)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338982
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32961313
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
4-N-(2,6-dimethylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150290

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate (CID 32959819) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The InChIKey is VILORYHDABXDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-5-3-6-14(2)19(13)23-18(24)12-27-21(26)16-7-4-8-17(11-16)22-20(25)15-9-10-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 32959819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).