N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide

C16H12ClN3O2 — CID 108955002

IUPACN-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-12-5-3-6-13(8-12)19-15(21)9-16(22)20-14-7-2-1-4-11(14)10-18/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKeyYPHAECYXTBSRJR-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.18
Rot. Bonds4

About N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide

N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide (PubChem CID 108955002) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide
PubChem CID108955002
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC NameN-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-12-5-3-6-13(8-12)19-15(21)9-16(22)20-14-7-2-1-4-11(14)10-18/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKeyYPHAECYXTBSRJR-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
CID 108950654
N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697
N-(2-cyanophenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954791
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2-cyanophenyl)acetamide
CID 9258582
N-(3-chlorophenyl)-2-(2-cyano-N-methylsulfonylanilino)acetamide
CID 113157216
N-(2-cyanophenyl)-N'-(2,6-diethylphenyl)propanediamide
CID 108954547
N-(2-cyanophenyl)-2-(3,5-dichlorophenoxy)acetamide
CID 26216328
3-(4-chloroanilino)-N-(2-cyanophenyl)propanamide
CID 109038248
N-(3-chlorophenyl)-2-(2-cyano-3-methylanilino)acetamide
CID 107804329
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108955380

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide (CID 108955002) is N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide is N#Cc1ccccc1NC(=O)CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide?
The InChIKey is YPHAECYXTBSRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-12-5-3-6-13(8-12)19-15(21)9-16(22)20-14-7-2-1-4-11(14)10-18/h1-8H,9H2,(H,19,21)(H,20,22).
What are the key properties of N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide?
N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide has a molecular weight of 313.74 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 N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide is sourced from PubChem (CID 108955002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).