3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene

C40H52N2O2 — CID 143006051

About 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene

3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene (PubChem CID 143006051) has the molecular formula C40H52N2O2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene.

Molecular Properties

• Compound Name: 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene
• PubChem CID: 143006051
• Molecular Formula: C40H52N2O2
• Molecular Weight: 592.87 g/mol
• Exact Mass: 592.40
• IUPAC Name: 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene
• SMILES: C=CC.CCCCC#Cc1cccc(C(=O)N(Cc2ccc(-c3ccc(OC)cc3)cc2)C2CCN(CCC(C)C)CC2)c1
• InChI: InChI=1S/C37H46N2O2.C3H6/c1-5-6-7-8-10-30-11-9-12-34(27-30)37(40)39(35-22-25-38(26-23-35)24-21-29(2)3)28-31-13-15-32(16-14-31)33-17-19-36(41-4)20-18-33;1-3-2/h9,11-20,27,29,35H,5-7,21-26,28H2,1-4H3;3H,1H2,2H3
• InChIKey: NZJBMGHRKMSAFM-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.87
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene?

The IUPAC name of 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene (CID 143006051) is 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene.

What is the SMILES notation for 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene?

The canonical SMILES for 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene is C=CC.CCCCC#Cc1cccc(C(=O)N(Cc2ccc(-c3ccc(OC)cc3)cc2)C2CCN(CCC(C)C)CC2)c1.

What is the InChIKey of 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene?

The InChIKey is NZJBMGHRKMSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O2.C3H6/c1-5-6-7-8-10-30-11-9-12-34(27-30)37(40)39(35-22-25-38(26-23-35)24-21-29(2)3)28-31-13-15-32(16-14-31)33-17-19-36(41-4)20-18-33;1-3-2/h9,11-20,27,29,35H,5-7,21-26,28H2,1-4H3;3H,1H2,2H3.

What are the key properties of 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene?

3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene has a molecular weight of 592.87 g/mol, XLogP of 9.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hex-1-ynyl-N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide;prop-1-ene is sourced from PubChem (CID 143006051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).