N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide

C17H14ClN3O3 — CID 108955433

IUPACN'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C17H14ClN3O3/c1-24-15-7-6-13(8-14(15)18)21-17(23)9-16(22)20-12-4-2-11(10-19)3-5-12/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyCGRNUBMHHZFPIM-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.19
Rot. Bonds5

About N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide

N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide (PubChem CID 108955433) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
PubChem CID108955433
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC NameN'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C17H14ClN3O3/c1-24-15-7-6-13(8-14(15)18)21-17(23)9-16(22)20-12-4-2-11(10-19)3-5-12/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyCGRNUBMHHZFPIM-UHFFFAOYSA-N
XLogP3.19
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(4-cyanoanilino)acetamide
CID 26437475
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691
3-(N-acetyl-4-cyanoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 113135127
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-cyanophenyl)propanamide
CID 110428569
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 55422385

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide?
The IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide (CID 108955433) is N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide.
What is the SMILES notation for N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide?
The canonical SMILES for N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide is COc1ccc(NC(=O)CC(=O)Nc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide?
The InChIKey is CGRNUBMHHZFPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-24-15-7-6-13(8-14(15)18)21-17(23)9-16(22)20-12-4-2-11(10-19)3-5-12/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide?
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide has a molecular weight of 343.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide is sourced from PubChem (CID 108955433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).