3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C16H14ClNO3 — CID 43333468

IUPAC3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(CCl)c1
InChIInChI=1S/C16H14ClNO3/c17-10-11-2-1-3-12(8-11)16(19)18-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9H,6-7,10H2,(H,18,19)
InChIKeyNOPPUHHCAKAJQI-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.45
Rot. Bonds3

About 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 43333468) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID43333468
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(CCl)c1
InChIInChI=1S/C16H14ClNO3/c17-10-11-2-1-3-12(8-11)16(19)18-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9H,6-7,10H2,(H,18,19)
InChIKeyNOPPUHHCAKAJQI-UHFFFAOYSA-N
XLogP3.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
3-(chloromethyl)-N-(4-hydroxyphenyl)benzamide
CID 43477757
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylbutanoylamino)benzamide
CID 2218416
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052638
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 9191529
2,6-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 777312
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 42991798
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
N-(4-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 107619419

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 43333468) is 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is NOPPUHHCAKAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-10-11-2-1-3-12(8-11)16(19)18-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9H,6-7,10H2,(H,18,19).
What are the key properties of 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 303.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 43333468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).