3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile

C36H36Cl2N4O3 — CID 59834754

About 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile

3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile (PubChem CID 59834754) has the molecular formula C36H36Cl2N4O3 and a molecular weight of 643.62 g/mol. Its IUPAC name is 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile
• PubChem CID: 59834754
• Molecular Formula: C36H36Cl2N4O3
• Molecular Weight: 643.62 g/mol
• Exact Mass: 642.22
• IUPAC Name: 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(C(CNC(O)Nc3cc(Cl)cc(Cl)c3)C3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc2)c1
• InChI: InChI=1S/C36H36Cl2N4O3/c37-30-18-31(38)20-32(19-30)41-36(43)40-22-33(27-7-5-26(6-8-27)29-3-1-2-24(16-29)21-39)28-10-12-42(13-11-28)23-25-4-9-34-35(17-25)45-15-14-44-34/h1-9,16-20,28,33,36,40-41,43H,10-15,22-23H2
• InChIKey: OPXSTYSKASBBNY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 89.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile (CID 59834754) is 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(CNC(O)Nc3cc(Cl)cc(Cl)c3)C3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc2)c1.

What is the InChIKey of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile?

The InChIKey is OPXSTYSKASBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O3/c37-30-18-31(38)20-32(19-30)41-36(43)40-22-33(27-7-5-26(6-8-27)29-3-1-2-24(16-29)21-39)28-10-12-42(13-11-28)23-25-4-9-34-35(17-25)45-15-14-44-34/h1-9,16-20,28,33,36,40-41,43H,10-15,22-23H2.

What are the key properties of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile?

3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile has a molecular weight of 643.62 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 59834754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).