N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C16H13BrN2O4 — CID 26537277

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O4/c17-11-2-4-12(5-3-11)19-15(20)8-18-16(21)10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeyULSHWKNBBSSELX-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.55
Rot. Bonds4

About N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 26537277) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID26537277
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O4/c17-11-2-4-12(5-3-11)19-15(20)8-18-16(21)10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeyULSHWKNBBSSELX-UHFFFAOYSA-N
XLogP2.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9493821
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 25480843
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
CID 113000628
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 26537277) is N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ULSHWKNBBSSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c17-11-2-4-12(5-3-11)19-15(20)8-18-16(21)10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 377.19 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26537277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).