N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine

C32H38ClN3O2 — CID 10482177

About N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine

N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 10482177) has the molecular formula C32H38ClN3O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
• PubChem CID: 10482177
• Molecular Formula: C32H38ClN3O2
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
• SMILES: Cc1cc(C#Cc2ccc(Cl)cc2)ccc1OCCNCc1ccc(CNCCCN2CCOCC2)cc1
• InChI: InChI=1S/C32H38ClN3O2/c1-26-23-28(4-3-27-9-12-31(33)13-10-27)11-14-32(26)38-20-16-35-25-30-7-5-29(6-8-30)24-34-15-2-17-36-18-21-37-22-19-36/h5-14,23,34-35H,2,15-22,24-25H2,1H3
• InChIKey: OJFZEFXBAIGVPP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

The IUPAC name of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine (CID 10482177) is N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine.

What is the SMILES notation for N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

The canonical SMILES for N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine is Cc1cc(C#Cc2ccc(Cl)cc2)ccc1OCCNCc1ccc(CNCCCN2CCOCC2)cc1.

What is the InChIKey of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

The InChIKey is OJFZEFXBAIGVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O2/c1-26-23-28(4-3-27-9-12-31(33)13-10-27)11-14-32(26)38-20-16-35-25-30-7-5-29(6-8-30)24-34-15-2-17-36-18-21-37-22-19-36/h5-14,23,34-35H,2,15-22,24-25H2,1H3.

What are the key properties of N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 532.13 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 10482177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).