6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one

C31H42N2O3 — CID 143214345

About 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one

6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one (PubChem CID 143214345) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one.

Molecular Properties

• Compound Name: 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
• PubChem CID: 143214345
• Molecular Formula: C31H42N2O3
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.32
• IUPAC Name: 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
• SMILES: CC(C)(CCCCC(=O)N1CCOCC1)c1ccc(-c2ccccc2CN)c(OC2C=CCCC2)c1
• InChI: InChI=1S/C31H42N2O3/c1-31(2,17-9-8-14-30(34)33-18-20-35-21-19-33)25-15-16-28(27-13-7-6-10-24(27)23-32)29(22-25)36-26-11-4-3-5-12-26/h4,6-7,10-11,13,15-16,22,26H,3,5,8-9,12,14,17-21,23,32H2,1-2H3
• InChIKey: RHBJUPJWNNIKLM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?

The IUPAC name of 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one (CID 143214345) is 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one.

What is the SMILES notation for 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?

The canonical SMILES for 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one is CC(C)(CCCCC(=O)N1CCOCC1)c1ccc(-c2ccccc2CN)c(OC2C=CCCC2)c1.

What is the InChIKey of 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?

The InChIKey is RHBJUPJWNNIKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-31(2,17-9-8-14-30(34)33-18-20-35-21-19-33)25-15-16-28(27-13-7-6-10-24(27)23-32)29(22-25)36-26-11-4-3-5-12-26/h4,6-7,10-11,13,15-16,22,26H,3,5,8-9,12,14,17-21,23,32H2,1-2H3.

What are the key properties of 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?

6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one has a molecular weight of 490.69 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one is sourced from PubChem (CID 143214345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).