N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C16H13ClN2O4 — CID 26578694

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O4/c17-11-2-1-3-12(7-11)19-15(20)8-18-16(21)10-4-5-13-14(6-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeyJPXSZWMMKLRBFB-UHFFFAOYSA-N
MW332.74 g/mol
LogP2.44
Rot. Bonds4

About N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 26578694) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID26578694
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O4/c17-11-2-1-3-12(7-11)19-15(20)8-18-16(21)10-4-5-13-14(6-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeyJPXSZWMMKLRBFB-UHFFFAOYSA-N
XLogP2.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 25480843
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
2-[(3-chlorophenyl)carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110370543
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 26578694) is N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JPXSZWMMKLRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c17-11-2-1-3-12(7-11)19-15(20)8-18-16(21)10-4-5-13-14(6-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 332.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26578694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).