3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine

C32H35ClN2O — CID 69057529

About 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine (PubChem CID 69057529) has the molecular formula C32H35ClN2O and a molecular weight of 499.10 g/mol. Its IUPAC name is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine
• PubChem CID: 69057529
• Molecular Formula: C32H35ClN2O
• Molecular Weight: 499.10 g/mol
• Exact Mass: 498.24
• IUPAC Name: 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCC(N)(C1CCCCC1)C1CC1
• InChI: InChI=1S/C32H35ClN2O/c1-23-21-24(7-16-30-17-11-26(22-35-30)25-9-14-29(33)15-10-25)8-18-31(23)36-20-19-32(34,28-12-13-28)27-5-3-2-4-6-27/h8-11,14-15,17-18,21-22,27-28H,2-6,12-13,19-20,34H2,1H3
• InChIKey: INIJFQDFNLTQHC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.10
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine?

The IUPAC name of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine (CID 69057529) is 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine?

The canonical SMILES for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCC(N)(C1CCCCC1)C1CC1.

What is the InChIKey of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine?

The InChIKey is INIJFQDFNLTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O/c1-23-21-24(7-16-30-17-11-26(22-35-30)25-9-14-29(33)15-10-25)8-18-31(23)36-20-19-32(34,28-12-13-28)27-5-3-2-4-6-27/h8-11,14-15,17-18,21-22,27-28H,2-6,12-13,19-20,34H2,1H3.

What are the key properties of 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine?

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine has a molecular weight of 499.10 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine is sourced from PubChem (CID 69057529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).