4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide

C16H13ClN2O2 — CID 43699575

IUPAC4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
SMILESN#CCOc1cccc(NC(=O)c2ccc(CCl)cc2)c1
InChIInChI=1S/C16H13ClN2O2/c17-11-12-4-6-13(7-5-12)16(20)19-14-2-1-3-15(10-14)21-9-8-18/h1-7,10H,9,11H2,(H,19,20)
InChIKeyWESYBEHAQZIIMP-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.58
Rot. Bonds5

About 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide

4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide (PubChem CID 43699575) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
PubChem CID43699575
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
SMILESN#CCOc1cccc(NC(=O)c2ccc(CCl)cc2)c1
InChIInChI=1S/C16H13ClN2O2/c17-11-12-4-6-13(7-5-12)16(20)19-14-2-1-3-15(10-14)21-9-8-18/h1-7,10H,9,11H2,(H,19,20)
InChIKeyWESYBEHAQZIIMP-UHFFFAOYSA-N
XLogP3.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.58
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

N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186
4-(chloromethyl)-N-(3-ethoxyphenyl)benzamide
CID 60933770
4-bromo-3-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 80973651
3-amino-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43708780
N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55800453
3-bromo-5-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 103826633
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
2-bromo-N-[3-(cyanomethoxy)phenyl]pyridine-4-carboxamide
CID 103754604
[3-(cyanomethoxy)phenyl]urea
CID 43369607
N-[3-(cyanomethoxy)phenyl]-2,6-dimethylbenzamide
CID 103714251
4-chloro-N-[3-(cyanomethoxy)phenyl]pyridine-2-carboxamide
CID 60776333
N-[3-(cyanomethoxy)phenyl]-5-nitrofuran-2-carboxamide
CID 43369164

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide (CID 43699575) is 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide is N#CCOc1cccc(NC(=O)c2ccc(CCl)cc2)c1.
What is the InChIKey of 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide?
The InChIKey is WESYBEHAQZIIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-11-12-4-6-13(7-5-12)16(20)19-14-2-1-3-15(10-14)21-9-8-18/h1-7,10H,9,11H2,(H,19,20).
What are the key properties of 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide?
4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide has a molecular weight of 300.75 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide is sourced from PubChem (CID 43699575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).