N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide

C17H12ClNO4 — CID 9036179

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO4/c18-12-2-4-13-11(6-12)7-16(23-13)17(20)19-8-10-1-3-14-15(5-10)22-9-21-14/h1-7H,8-9H2,(H,19,20)
InChIKeyUDFZFZHTAMSSIQ-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.74
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 9036179) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
PubChem CID9036179
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO4/c18-12-2-4-13-11(6-12)7-16(23-13)17(20)19-8-10-1-3-14-15(5-10)22-9-21-14/h1-7H,8-9H2,(H,19,20)
InChIKeyUDFZFZHTAMSSIQ-UHFFFAOYSA-N
XLogP3.74
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9269145
5-chloro-N-[(3-methylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 38294036
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
5-chloro-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 59661959
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 25292202
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172905448
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide (CID 9036179) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is UDFZFZHTAMSSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-12-2-4-13-11(6-12)7-16(23-13)17(20)19-8-10-1-3-14-15(5-10)22-9-21-14/h1-7H,8-9H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 329.74 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9036179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).