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

C16H14ClN3O — CID 43686842

IUPACN-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ccc(Cl)c(C#N)c2)cc1
InChIInChI=1S/C16H14ClN3O/c1-11(21)20-14-4-2-12(3-5-14)10-19-15-6-7-16(17)13(8-15)9-18/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyBADXXOLHGBADTQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.78
Rot. Bonds4

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

N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide (PubChem CID 43686842) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
PubChem CID43686842
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC NameN-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ccc(Cl)c(C#N)c2)cc1
InChIInChI=1S/C16H14ClN3O/c1-11(21)20-14-4-2-12(3-5-14)10-19-15-6-7-16(17)13(8-15)9-18/h2-8,19H,10H2,1H3,(H,20,21)
InChIKeyBADXXOLHGBADTQ-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

2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
CID 133300427
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
2-(tert-butylamino)-N-(4-chloro-3-cyanophenyl)acetamide
CID 79256372
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide (CID 43686842) is N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNc2ccc(Cl)c(C#N)c2)cc1.
What is the InChIKey of N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide?
The InChIKey is BADXXOLHGBADTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11(21)20-14-4-2-12(3-5-14)10-19-15-6-7-16(17)13(8-15)9-18/h2-8,19H,10H2,1H3,(H,20,21).
What are the key properties of N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide?
N-[4-[(4-chloro-3-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-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide is sourced from PubChem (CID 43686842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).