N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide

C25H21N3O2 — CID 2339625

IUPACN,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide
SMILESN#Cc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H21N3O2/c26-16-20-13-11-19(12-14-20)15-23(24(29)27-17-21-7-3-1-4-8-21)25(30)28-18-22-9-5-2-6-10-22/h1-15H,17-18H2,(H,27,29)(H,28,30)
InChIKeyLQGJNSKQLAKYFA-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.57
Rot. Bonds7

About N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide

N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide (PubChem CID 2339625) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide
PubChem CID2339625
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC NameN,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide
SMILESN#Cc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H21N3O2/c26-16-20-13-11-19(12-14-20)15-23(24(29)27-17-21-7-3-1-4-8-21)25(30)28-18-22-9-5-2-6-10-22/h1-15H,17-18H2,(H,27,29)(H,28,30)
InChIKeyLQGJNSKQLAKYFA-UHFFFAOYSA-N
XLogP3.57
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide (CID 2339625) is N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide is N#Cc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide?
The InChIKey is LQGJNSKQLAKYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c26-16-20-13-11-19(12-14-20)15-23(24(29)27-17-21-7-3-1-4-8-21)25(30)28-18-22-9-5-2-6-10-22/h1-15H,17-18H2,(H,27,29)(H,28,30).
What are the key properties of N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide?
N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide has a molecular weight of 395.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[(4-cyanophenyl)methylidene]propanediamide is sourced from PubChem (CID 2339625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).