N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide

C16H14ClNO3 — CID 61210778

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
SMILESO=C(NCc1cccc2c1OCO2)c1cccc(CCl)c1
InChIInChI=1S/C16H14ClNO3/c17-8-11-3-1-4-12(7-11)16(19)18-9-13-5-2-6-14-15(13)21-10-20-14/h1-7H,8-10H2,(H,18,19)
InChIKeyFTGQZFCSOVUZHL-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.08
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide

N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide (PubChem CID 61210778) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
PubChem CID61210778
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
SMILESO=C(NCc1cccc2c1OCO2)c1cccc(CCl)c1
InChIInChI=1S/C16H14ClNO3/c17-8-11-3-1-4-12(7-11)16(19)18-9-13-5-2-6-14-15(13)21-10-20-14/h1-7H,8-10H2,(H,18,19)
InChIKeyFTGQZFCSOVUZHL-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.08
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-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
CID 79466746
3-(chloromethyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 43333393
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80711178
N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide
CID 61210400
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119181952
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
2-(1,3-benzodioxol-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 110851438
N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
CID 61149573

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide (CID 61210778) is N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide is O=C(NCc1cccc2c1OCO2)c1cccc(CCl)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide?
The InChIKey is FTGQZFCSOVUZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-8-11-3-1-4-12(7-11)16(19)18-9-13-5-2-6-14-15(13)21-10-20-14/h1-7H,8-10H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide?
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide has a molecular weight of 303.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide is sourced from PubChem (CID 61210778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).