N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide

C17H16ClN3O2 — CID 133300427

IUPACN-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
SMILESCOc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1NC(C)=O
InChIInChI=1S/C17H16ClN3O2/c1-11(22)21-16-7-12(3-6-17(16)23-2)10-20-14-5-4-13(9-19)15(18)8-14/h3-8,20H,10H2,1-2H3,(H,21,22)
InChIKeyBCBNYRUCVIHWFI-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.79
Rot. Bonds5

About N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide

N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide (PubChem CID 133300427) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
PubChem CID133300427
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC NameN-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
SMILESCOc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1NC(C)=O
InChIInChI=1S/C17H16ClN3O2/c1-11(22)21-16-7-12(3-6-17(16)23-2)10-20-14-5-4-13(9-19)15(18)8-14/h3-8,20H,10H2,1-2H3,(H,21,22)
InChIKeyBCBNYRUCVIHWFI-UHFFFAOYSA-N
XLogP3.79
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
CID 43686842
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667266
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
CID 133297366

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide (CID 133300427) is N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide is COc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1NC(C)=O.
What is the InChIKey of N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide?
The InChIKey is BCBNYRUCVIHWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-11(22)21-16-7-12(3-6-17(16)23-2)10-20-14-5-4-13(9-19)15(18)8-14/h3-8,20H,10H2,1-2H3,(H,21,22).
What are the key properties of N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide?
N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide has a molecular weight of 329.79 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 133300427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).