N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide

C16H14ClN3O — CID 107807525

IUPACN-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C16H14ClN3O/c1-11(21)20-14-5-2-12(3-6-14)10-19-16-7-4-13(9-18)8-15(16)17/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyYEURLPNQUGARGL-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.78
Rot. Bonds4

About N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide

N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide (PubChem CID 107807525) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
PubChem CID107807525
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC NameN-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C16H14ClN3O/c1-11(21)20-14-5-2-12(3-6-14)10-19-16-7-4-13(9-18)8-15(16)17/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyYEURLPNQUGARGL-UHFFFAOYSA-N
XLogP3.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(4-cyano-2-fluoroanilino)methyl]phenyl]acetamide
CID 78916095
N-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
CID 43686842
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
N-[4-[2-(4-cyano-2-fluoroanilino)ethyl]phenyl]acetamide
CID 133287896
N-[4-[(2-bromo-4-chloroanilino)methyl]phenyl]acetamide
CID 81264226
3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 107807535
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide (CID 107807525) is N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide?
The InChIKey is YEURLPNQUGARGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11(21)20-14-5-2-12(3-6-14)10-19-16-7-4-13(9-18)8-15(16)17/h2-8,19H,10H2,1H3,(H,20,21).
What are the key properties of N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide?
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide has a molecular weight of 299.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide is sourced from PubChem (CID 107807525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).