4-(dibenzylamino)-3-oxobutanenitrile;toluene

C25H26N2O — CID 143073174

IUPAC4-(dibenzylamino)-3-oxobutanenitrile;toluene
SMILESCc1ccccc1.N#CCC(=O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18N2O.C7H8/c19-12-11-18(21)15-20(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;1-7-5-3-2-4-6-7/h1-10H,11,13-15H2;2-6H,1H3
InChIKeyLSSYHHBEZFWPME-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.17
Rot. Bonds7

About 4-(dibenzylamino)-3-oxobutanenitrile;toluene

4-(dibenzylamino)-3-oxobutanenitrile;toluene (PubChem CID 143073174) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-(dibenzylamino)-3-oxobutanenitrile;toluene.

Molecular Properties

Compound Name4-(dibenzylamino)-3-oxobutanenitrile;toluene
PubChem CID143073174
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name4-(dibenzylamino)-3-oxobutanenitrile;toluene
SMILESCc1ccccc1.N#CCC(=O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18N2O.C7H8/c19-12-11-18(21)15-20(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;1-7-5-3-2-4-6-7/h1-10H,11,13-15H2;2-6H,1H3
InChIKeyLSSYHHBEZFWPME-UHFFFAOYSA-N
XLogP5.17
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dibenzylamino)-3-oxobutanenitrile;toluene?
The IUPAC name of 4-(dibenzylamino)-3-oxobutanenitrile;toluene (CID 143073174) is 4-(dibenzylamino)-3-oxobutanenitrile;toluene.
What is the SMILES notation for 4-(dibenzylamino)-3-oxobutanenitrile;toluene?
The canonical SMILES for 4-(dibenzylamino)-3-oxobutanenitrile;toluene is Cc1ccccc1.N#CCC(=O)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-(dibenzylamino)-3-oxobutanenitrile;toluene?
The InChIKey is LSSYHHBEZFWPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C7H8/c19-12-11-18(21)15-20(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;1-7-5-3-2-4-6-7/h1-10H,11,13-15H2;2-6H,1H3.
What are the key properties of 4-(dibenzylamino)-3-oxobutanenitrile;toluene?
4-(dibenzylamino)-3-oxobutanenitrile;toluene has a molecular weight of 370.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzylamino)-3-oxobutanenitrile;toluene is sourced from PubChem (CID 143073174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).