2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)

C91H103N17O3 — CID 159383403

About 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)

2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile) (PubChem CID 159383403) has the molecular formula C91H103N17O3 and a molecular weight of 1482.94 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile).

Molecular Properties

• Compound Name: 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
• PubChem CID: 159383403
• Molecular Formula: C91H103N17O3
• Molecular Weight: 1482.94 g/mol
• Exact Mass: 1481.84
• IUPAC Name: 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1NC1CCN(c2ccccc2)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C31H35N5O.2C30H34N6O/c1-23-20-24(2)29(33-26-12-14-34(15-13-26)27-9-4-3-5-10-27)21-28(23)31(37)36-18-16-35(17-19-36)30-11-7-6-8-25(30)22-32;2*1-22-19-23(2)27(33-25-10-13-34(14-11-25)28-8-4-3-7-24(28)21-31)20-26(22)30(37)36-17-15-35(16-18-36)29-9-5-6-12-32-29/h3-11,20-21,26,33H,12-19H2,1-2H3;2*3-9,12,19-20,25,33H,10-11,13-18H2,1-2H3
• InChIKey: LLEQQVGIQAIJPH-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 213.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.94
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)?

The IUPAC name of 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile) (CID 159383403) is 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile).

What is the SMILES notation for 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)?

The canonical SMILES for 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile) is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1NC1CCN(c2ccccc2)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)?

The InChIKey is LLEQQVGIQAIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.2C30H34N6O/c1-23-20-24(2)29(33-26-12-14-34(15-13-26)27-9-4-3-5-10-27)21-28(23)31(37)36-18-16-35(17-19-36)30-11-7-6-8-25(30)22-32;2*1-22-19-23(2)27(33-25-10-13-34(14-11-25)28-8-4-3-7-24(28)21-31)20-26(22)30(37)36-17-15-35(16-18-36)29-9-5-6-12-32-29/h3-11,20-21,26,33H,12-19H2,1-2H3;2*3-9,12,19-20,25,33H,10-11,13-18H2,1-2H3.

What are the key properties of 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)?

2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile) has a molecular weight of 1482.94 g/mol, XLogP of 14.45, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile) is sourced from PubChem (CID 159383403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).