(E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine

C29H35NOS — CID 19744820

About (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine

(E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 19744820) has the molecular formula C29H35NOS and a molecular weight of 445.67 g/mol. Its IUPAC name is (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine.

Molecular Properties

• Compound Name: (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
• PubChem CID: 19744820
• Molecular Formula: C29H35NOS
• Molecular Weight: 445.67 g/mol
• Exact Mass: 445.24
• IUPAC Name: (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
• SMILES: CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(C3=CSCC3)c2)c1
• InChI: InChI=1S/C29H35NOS/c1-5-30(17-8-6-7-16-29(2,3)4)21-24-11-10-14-28(20-24)31-22-25-12-9-13-26(19-25)27-15-18-32-23-27/h6,8-14,19-20,23H,5,15,17-18,21-22H2,1-4H3/b8-6+
• InChIKey: ZBPYYIWBTVHEPY-SOFGYWHQSA-N
• XLogP: 7.17
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
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 (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?

The IUPAC name of (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine (CID 19744820) is (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine.

What is the SMILES notation for (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?

The canonical SMILES for (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(C3=CSCC3)c2)c1.

What is the InChIKey of (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?

The InChIKey is ZBPYYIWBTVHEPY-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H35NOS/c1-5-30(17-8-6-7-16-29(2,3)4)21-24-11-10-14-28(20-24)31-22-25-12-9-13-26(19-25)27-15-18-32-23-27/h6,8-14,19-20,23H,5,15,17-18,21-22H2,1-4H3/b8-6+.

What are the key properties of (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine?

(E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 445.67 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).