4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile

C20H22N2O — CID 46232286

IUPAC4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile
SMILESCC(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-16(2)22(15-18-6-4-3-5-7-18)13-12-20(23)19-10-8-17(14-21)9-11-19/h3-11,16H,12-13,15H2,1-2H3
InChIKeyLXOIEMCLVHXKMV-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.04
Rot. Bonds7

About 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile

4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile (PubChem CID 46232286) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile
PubChem CID46232286
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile
SMILESCC(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-16(2)22(15-18-6-4-3-5-7-18)13-12-20(23)19-10-8-17(14-21)9-11-19/h3-11,16H,12-13,15H2,1-2H3
InChIKeyLXOIEMCLVHXKMV-UHFFFAOYSA-N
XLogP4.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile?
The IUPAC name of 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile (CID 46232286) is 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile.
What is the SMILES notation for 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile?
The canonical SMILES for 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile is CC(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile?
The InChIKey is LXOIEMCLVHXKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-16(2)22(15-18-6-4-3-5-7-18)13-12-20(23)19-10-8-17(14-21)9-11-19/h3-11,16H,12-13,15H2,1-2H3.
What are the key properties of 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile?
4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile has a molecular weight of 306.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(propan-2-yl)amino]propanoyl]benzonitrile is sourced from PubChem (CID 46232286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).