N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine

C26H35NO2S — CID 54281296

IUPACN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
SMILESCCN(CC=CC#CC(C)(C)CC)CCOCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C26H35NO2S/c1-5-26(3,4)14-8-7-9-15-27(6-2)16-17-28-18-19-29-25-12-10-11-23(21-25)24-13-20-30-22-24/h7,9-13,20-22H,5-6,15-19H2,1-4H3
InChIKeyRQYQAQGYRZDVLX-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.13
Rot. Bonds12

About N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine

N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine (PubChem CID 54281296) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
PubChem CID54281296
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC NameN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
SMILESCCN(CC=CC#CC(C)(C)CC)CCOCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C26H35NO2S/c1-5-26(3,4)14-8-7-9-15-27(6-2)16-17-28-18-19-29-25-12-10-11-23(21-25)24-13-20-30-22-24/h7,9-13,20-22H,5-6,15-19H2,1-4H3
InChIKeyRQYQAQGYRZDVLX-UHFFFAOYSA-N
XLogP6.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.13
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 N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N'-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N'-ethyl-N-methyl-N-[2-(3-thiophen-3-ylphenoxy)ethyl]ethane-1,2-diamine
CID 19917127
(E)-N-ethyl-6-methoxy-6-methyl-N-[2-[1-(3-thiophen-3-ylphenoxy)propan-2-yloxy]ethyl]hept-2-en-4-yn-1-amine
CID 19917083
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine
CID 19917144
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 78118624
2-[2-(3-thiophen-3-ylphenoxy)ethoxy]acetaldehyde
CID 54097921
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
CID 22069773
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
CID 54156791
N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 173375804

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine?
The IUPAC name of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine (CID 54281296) is N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine.
What is the SMILES notation for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine?
The canonical SMILES for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine is CCN(CC=CC#CC(C)(C)CC)CCOCCOc1cccc(-c2ccsc2)c1.
What is the InChIKey of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine?
The InChIKey is RQYQAQGYRZDVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-5-26(3,4)14-8-7-9-15-27(6-2)16-17-28-18-19-29-25-12-10-11-23(21-25)24-13-20-30-22-24/h7,9-13,20-22H,5-6,15-19H2,1-4H3.
What are the key properties of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine?
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine has a molecular weight of 425.64 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine is sourced from PubChem (CID 54281296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).