3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile

C31H34N4O — CID 68917961

IUPAC3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
SMILESCN(C)Cc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C31H34N4O/c1-34(2)22-29-27(26-10-6-9-25(19-26)20-32)12-13-28-30(33-36-31(28)29)14-11-23-15-17-35(18-16-23)21-24-7-4-3-5-8-24/h3-10,12-13,19,23H,11,14-18,21-22H2,1-2H3
InChIKeyYISBXUKXZYFRBJ-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.27
Rot. Bonds8

About 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile

3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile (PubChem CID 68917961) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
PubChem CID68917961
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
SMILESCN(C)Cc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C31H34N4O/c1-34(2)22-29-27(26-10-6-9-25(19-26)20-32)12-13-28-30(33-36-31(28)29)14-11-23-15-17-35(18-16-23)21-24-7-4-3-5-8-24/h3-10,12-13,19,23H,11,14-18,21-22H2,1-2H3
InChIKeyYISBXUKXZYFRBJ-UHFFFAOYSA-N
XLogP6.27
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile?
The IUPAC name of 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile (CID 68917961) is 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile?
The canonical SMILES for 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile is CN(C)Cc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.
What is the InChIKey of 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile?
The InChIKey is YISBXUKXZYFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O/c1-34(2)22-29-27(26-10-6-9-25(19-26)20-32)12-13-28-30(33-36-31(28)29)14-11-23-15-17-35(18-16-23)21-24-7-4-3-5-8-24/h3-10,12-13,19,23H,11,14-18,21-22H2,1-2H3.
What are the key properties of 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile?
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile has a molecular weight of 478.64 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile is sourced from PubChem (CID 68917961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).