4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile

C25H40N4O — CID 143404408

IUPAC4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile
SMILESCCCC(CC)N1CCN(C(=O)CN(C)CCC(CC)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H40N4O/c1-5-8-24(7-3)28-15-17-29(18-16-28)25(30)20-27(4)14-13-22(6-2)23-11-9-21(19-26)10-12-23/h9-12,22,24H,5-8,13-18,20H2,1-4H3
InChIKeyVHOGXRAZGWQCBP-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.10
Rot. Bonds11

About 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile

4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile (PubChem CID 143404408) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile
PubChem CID143404408
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC Name4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile
SMILESCCCC(CC)N1CCN(C(=O)CN(C)CCC(CC)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H40N4O/c1-5-8-24(7-3)28-15-17-29(18-16-28)25(30)20-27(4)14-13-22(6-2)23-11-9-21(19-26)10-12-23/h9-12,22,24H,5-8,13-18,20H2,1-4H3
InChIKeyVHOGXRAZGWQCBP-UHFFFAOYSA-N
XLogP4.10
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile?
The IUPAC name of 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile (CID 143404408) is 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile is CCCC(CC)N1CCN(C(=O)CN(C)CCC(CC)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile?
The InChIKey is VHOGXRAZGWQCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O/c1-5-8-24(7-3)28-15-17-29(18-16-28)25(30)20-27(4)14-13-22(6-2)23-11-9-21(19-26)10-12-23/h9-12,22,24H,5-8,13-18,20H2,1-4H3.
What are the key properties of 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile?
4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile has a molecular weight of 412.62 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-hexan-3-ylpiperazin-1-yl)-2-oxoethyl]-methylamino]pentan-3-yl]benzonitrile is sourced from PubChem (CID 143404408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).