[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

C21H19ClN2O4 — CID 7224212

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2NCc2ccco2)cc1Cl
InChIInChI=1S/C21H19ClN2O4/c1-14-8-9-15(11-18(14)22)24-20(25)13-28-21(26)17-6-2-3-7-19(17)23-12-16-5-4-10-27-16/h2-11,23H,12-13H2,1H3,(H,24,25)
InChIKeyXXUVNSQABAVHCY-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.65
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 7224212) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID7224212
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2NCc2ccco2)cc1Cl
InChIInChI=1S/C21H19ClN2O4/c1-14-8-9-15(11-18(14)22)24-20(25)13-28-21(26)17-6-2-3-7-19(17)23-12-16-5-4-10-27-16/h2-11,23H,12-13H2,1H3,(H,24,25)
InChIKeyXXUVNSQABAVHCY-UHFFFAOYSA-N
XLogP4.65
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671109
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150083
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7256849
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613689
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 4840922
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 16505050
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224219
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7602503
[2-(butylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7149879
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (CID 7224212) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2NCc2ccco2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is XXUVNSQABAVHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-14-8-9-15(11-18(14)22)24-20(25)13-28-21(26)17-6-2-3-7-19(17)23-12-16-5-4-10-27-16/h2-11,23H,12-13H2,1H3,(H,24,25).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 398.85 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 7224212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).