4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile

C33H38N6O3 — CID 123992534

About 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 123992534) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 123992534
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
• SMILES: COc1ccc(OC2CCN(C(=O)c3ccc(/C(C)=N/C4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(N)c1
• InChI: InChI=1S/C33H38N6O3/c1-23(37-27-11-15-38(16-12-27)22-25-5-3-24(20-34)4-6-25)26-7-9-31(36-21-26)33(40)39-17-13-28(14-18-39)42-32-10-8-29(41-2)19-30(32)35/h3-10,19,21,27-28H,11-18,22,35H2,1-2H3/b37-23+
• InChIKey: RYXZTMDJENOXMD-GUBAARJWSA-N
• XLogP: 4.70
• TPSA: 117.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile (CID 123992534) is 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile is COc1ccc(OC2CCN(C(=O)c3ccc(/C(C)=N/C4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(N)c1.

What is the InChIKey of 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is RYXZTMDJENOXMD-GUBAARJWSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-23(37-27-11-15-38(16-12-27)22-25-5-3-24(20-34)4-6-25)26-7-9-31(36-21-26)33(40)39-17-13-28(14-18-39)42-32-10-8-29(41-2)19-30(32)35/h3-10,19,21,27-28H,11-18,22,35H2,1-2H3/b37-23+.

What are the key properties of 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 566.71 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 123992534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).