N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide

C16H14ClN3O — CID 133285849

IUPACN-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C16H14ClN3O/c1-11(21)20-15-4-2-3-12(7-15)10-19-16-6-5-14(17)8-13(16)9-18/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyRRIJKXXITMTRDQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.78
Rot. Bonds4

About N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide

N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide (PubChem CID 133285849) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
PubChem CID133285849
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC NameN-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C16H14ClN3O/c1-11(21)20-15-4-2-3-12(7-15)10-19-16-6-5-14(17)8-13(16)9-18/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyRRIJKXXITMTRDQ-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-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113341062
3-[(4-chloro-2-cyanoanilino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 133285914
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382
5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
CID 133411666
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
N-[5-[(3-chlorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928498
5-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzonitrile
CID 62995378
N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide
CID 133317873

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide?
The IUPAC name of N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide (CID 133285849) is N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide is CC(=O)Nc1cccc(CNc2ccc(Cl)cc2C#N)c1.
What is the InChIKey of N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide?
The InChIKey is RRIJKXXITMTRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11(21)20-15-4-2-3-12(7-15)10-19-16-6-5-14(17)8-13(16)9-18/h2-8,19H,10H2,1H3,(H,20,21).
What are the key properties of N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide?
N-[3-[(4-chloro-2-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-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide is sourced from PubChem (CID 133285849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).