[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C18H15ClN2O6 — CID 7883658

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O6/c19-12-2-4-13(5-3-12)21-16(22)9-25-17(23)8-20-18(24)11-1-6-14-15(7-11)27-10-26-14/h1-7H,8-10H2,(H,20,24)(H,21,22)
InChIKeyXXNMBJLAKGJDHX-UHFFFAOYSA-N
MW390.78 g/mol
LogP1.98
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883658) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883658
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O6/c19-12-2-4-13(5-3-12)21-16(22)9-25-17(23)8-20-18(24)11-1-6-14-15(7-11)27-10-26-14/h1-7H,8-10H2,(H,20,24)(H,21,22)
InChIKeyXXNMBJLAKGJDHX-UHFFFAOYSA-N
XLogP1.98
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35652155
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35691422
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883379
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-(4-iodoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2488185
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2548549
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574299

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883658) is [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is XXNMBJLAKGJDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6/c19-12-2-4-13(5-3-12)21-16(22)9-25-17(23)8-20-18(24)11-1-6-14-15(7-11)27-10-26-14/h1-7H,8-10H2,(H,20,24)(H,21,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 390.78 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).