3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide

C25H21N3O2 — CID 44578498

IUPAC3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C25H21N3O2/c1-16-5-6-20(25(30)27-21-11-12-21)14-23(16)18-7-9-19(10-8-18)24(29)28-22-4-2-3-17(13-22)15-26/h2-10,13-14,21H,11-12H2,1H3,(H,27,30)(H,28,29)
InChIKeyOWCVMHLOTDGPGL-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.68
Rot. Bonds5

About 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide

3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 44578498) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID44578498
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C25H21N3O2/c1-16-5-6-20(25(30)27-21-11-12-21)14-23(16)18-7-9-19(10-8-18)24(29)28-22-4-2-3-17(13-22)15-26/h2-10,13-14,21H,11-12H2,1H3,(H,27,30)(H,28,29)
InChIKeyOWCVMHLOTDGPGL-UHFFFAOYSA-N
XLogP4.68
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide (CID 44578498) is 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is OWCVMHLOTDGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-16-5-6-20(25(30)27-21-11-12-21)14-23(16)18-7-9-19(10-8-18)24(29)28-22-4-2-3-17(13-22)15-26/h2-10,13-14,21H,11-12H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 44578498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).