N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide

C13H15N3O2 — CID 108940955

IUPACN-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-9(2)15-12(17)7-13(18)16-11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyBABAFPVVNJDESB-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.41
Rot. Bonds4

About N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide

N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide (PubChem CID 108940955) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
PubChem CID108940955
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-9(2)15-12(17)7-13(18)16-11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyBABAFPVVNJDESB-UHFFFAOYSA-N
XLogP1.41
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.41
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

N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-N'-(4-iodophenyl)propanediamide
CID 138582542
N-(4-fluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940880
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999
N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954616
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
N-(4-cyanophenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955872
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
N-(4-cyanophenyl)pentanamide
CID 2162994
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide?
The IUPAC name of N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide (CID 108940955) is N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide.
What is the SMILES notation for N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide?
The canonical SMILES for N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide is CC(C)NC(=O)CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide?
The InChIKey is BABAFPVVNJDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(2)15-12(17)7-13(18)16-11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide?
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide has a molecular weight of 245.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide is sourced from PubChem (CID 108940955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).