4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide

C16H14ClN3O — CID 133285780

IUPAC4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H14ClN3O/c1-19-16(21)12-4-2-11(3-5-12)10-20-15-7-6-14(17)8-13(15)9-18/h2-8,20H,10H2,1H3,(H,19,21)
InChIKeyFHDVCVIMBRBUPA-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.18
Rot. Bonds4

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

4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide (PubChem CID 133285780) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
PubChem CID133285780
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H14ClN3O/c1-19-16(21)12-4-2-11(3-5-12)10-20-15-7-6-14(17)8-13(15)9-18/h2-8,20H,10H2,1H3,(H,19,21)
InChIKeyFHDVCVIMBRBUPA-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013
5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile
CID 133285979
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 103823237
N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
CID 133282125
5-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzonitrile
CID 62995378
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
4-[(2-fluoroanilino)methyl]-N-methylbenzamide
CID 54888541
4-chloro-3-[(3-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 81147765
4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide
CID 81287721

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide (CID 133285780) is 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNc2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide?
The InChIKey is FHDVCVIMBRBUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-19-16(21)12-4-2-11(3-5-12)10-20-15-7-6-14(17)8-13(15)9-18/h2-8,20H,10H2,1H3,(H,19,21).
What are the key properties of 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide?
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide is sourced from PubChem (CID 133285780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).