(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

C25H33NO2S — CID 19917087

IUPAC(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCOCc2ccsc2)c1
InChIInChI=1S/C25H33NO2S/c1-5-26(14-8-6-7-13-25(2,3)4)19-22-10-9-11-24(18-22)28-16-15-27-20-23-12-17-29-21-23/h6,8-12,17-18,21H,5,14-16,19-20H2,1-4H3/b8-6+
InChIKeyGFWUTLUENDCIAC-SOFGYWHQSA-N
MW411.61 g/mol
LogP5.77
Rot. Bonds11

About (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19917087) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
PubChem CID19917087
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCOCc2ccsc2)c1
InChIInChI=1S/C25H33NO2S/c1-5-26(14-8-6-7-13-25(2,3)4)19-22-10-9-11-24(18-22)28-16-15-27-20-23-12-17-29-21-23/h6,8-12,17-18,21H,5,14-16,19-20H2,1-4H3/b8-6+
InChIKeyGFWUTLUENDCIAC-SOFGYWHQSA-N
XLogP5.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 19917087) is (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCOCc2ccsc2)c1.
What is the InChIKey of (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is GFWUTLUENDCIAC-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-5-26(14-8-6-7-13-25(2,3)4)19-22-10-9-11-24(18-22)28-16-15-27-20-23-12-17-29-21-23/h6,8-12,17-18,21H,5,14-16,19-20H2,1-4H3/b8-6+.
What are the key properties of (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?
(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 411.61 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19917087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).