5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile

C30H36N6O2 — CID 166462500

About 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile (PubChem CID 166462500) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
• PubChem CID: 166462500
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
• SMILES: [H]/N=C(\c1cc(C)c(OC2CCN(C(C)C)CC2)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
• InChI: InChI=1S/C30H36N6O2/c1-18(2)36-10-8-24(9-11-36)38-30-19(3)12-22(13-23(30)15-31)29(33)26-14-25(6-7-28(26)32)37-17-27-20(4)16-34-35-21(27)5/h6-7,12-14,16,18,24,33H,8-11,17,32H2,1-5H3/b33-29+
• InChIKey: OBLDRYUZHKMUIA-XPXRSFDGSA-N
• XLogP: 5.10
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile (CID 166462500) is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile.

What is the SMILES notation for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile?

The canonical SMILES for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile is [H]/N=C(\c1cc(C)c(OC2CCN(C(C)C)CC2)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile?

The InChIKey is OBLDRYUZHKMUIA-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-18(2)36-10-8-24(9-11-36)38-30-19(3)12-22(13-23(30)15-31)29(33)26-14-25(6-7-28(26)32)37-17-27-20(4)16-34-35-21(27)5/h6-7,12-14,16,18,24,33H,8-11,17,32H2,1-5H3/b33-29+.

What are the key properties of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile?

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile has a molecular weight of 512.66 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 166462500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).