[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C19H17ClN2O6 — CID 7882991

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)NCc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O6/c20-14-3-1-2-12(6-14)8-21-17(23)10-26-18(24)9-22-19(25)13-4-5-15-16(7-13)28-11-27-15/h1-7H,8-11H2,(H,21,23)(H,22,25)
InChIKeyLFRNDNHAYUDIKE-UHFFFAOYSA-N
MW404.81 g/mol
LogP1.66
Rot. Bonds7

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7882991) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7882991
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)NCc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O6/c20-14-3-1-2-12(6-14)8-21-17(23)10-26-18(24)9-22-19(25)13-4-5-15-16(7-13)28-11-27-15/h1-7H,8-11H2,(H,21,23)(H,22,25)
InChIKeyLFRNDNHAYUDIKE-UHFFFAOYSA-N
XLogP1.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535645
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662212
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-[2-[[3-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46424596

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7882991) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)NCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is LFRNDNHAYUDIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c20-14-3-1-2-12(6-14)8-21-17(23)10-26-18(24)9-22-19(25)13-4-5-15-16(7-13)28-11-27-15/h1-7H,8-11H2,(H,21,23)(H,22,25).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 404.81 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7882991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).