3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide

C16H12ClN3O2 — CID 9245643

IUPAC3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
SMILESN#Cc1cccc(NC(=O)CNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H12ClN3O2/c17-13-5-2-4-12(8-13)16(22)19-10-15(21)20-14-6-1-3-11(7-14)9-18/h1-8H,10H2,(H,19,22)(H,20,21)
InChIKeyVMJDXCUTJJIFKM-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.58
Rot. Bonds4

About 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide

3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide (PubChem CID 9245643) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
PubChem CID9245643
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
SMILESN#Cc1cccc(NC(=O)CNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H12ClN3O2/c17-13-5-2-4-12(8-13)16(22)19-10-15(21)20-14-6-1-3-11(7-14)9-18/h1-8H,10H2,(H,19,22)(H,20,21)
InChIKeyVMJDXCUTJJIFKM-UHFFFAOYSA-N
XLogP2.58
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
3-cyano-N-[2-(3,4-difluoroanilino)-2-oxoethyl]benzamide
CID 7930152
3-chloro-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]benzamide
CID 47005544
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
3-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-N-cyclopropylbenzamide
CID 26110931
3-chloro-N-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]benzamide
CID 38033870
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-ethylbutanamide
CID 113001916
3-chloro-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]benzamide
CID 24537992
2-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 62646994
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 113001924
2-(3-chlorophenyl)sulfinyl-N-(3-cyanophenyl)acetamide
CID 64691051
6-N-(3-chlorophenyl)-2-N-(3-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100844

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide (CID 9245643) is 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide is N#Cc1cccc(NC(=O)CNC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide?
The InChIKey is VMJDXCUTJJIFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-13-5-2-4-12(8-13)16(22)19-10-15(21)20-14-6-1-3-11(7-14)9-18/h1-8H,10H2,(H,19,22)(H,20,21).
What are the key properties of 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide?
3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide has a molecular weight of 313.74 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 9245643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).