N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine

C22H35NO2S — CID 67892751

IUPACN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine
SMILESCCN(CCCC#CC(C)(C)C)CCOCCOCC=Cc1ccsc1
InChIInChI=1S/C22H35NO2S/c1-5-23(13-8-6-7-12-22(2,3)4)14-16-25-18-17-24-15-9-10-21-11-19-26-20-21/h9-11,19-20H,5-6,8,13-18H2,1-4H3
InChIKeyUDCOPBMHZRFQOO-UHFFFAOYSA-N
MW377.59 g/mol
LogP4.95
Rot. Bonds13

About N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine

N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine (PubChem CID 67892751) has the molecular formula C22H35NO2S and a molecular weight of 377.59 g/mol. Its IUPAC name is N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine
PubChem CID67892751
Molecular FormulaC22H35NO2S
Molecular Weight377.59 g/mol
Exact Mass377.24
IUPAC NameN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine
SMILESCCN(CCCC#CC(C)(C)C)CCOCCOCC=Cc1ccsc1
InChIInChI=1S/C22H35NO2S/c1-5-23(13-8-6-7-12-22(2,3)4)14-16-25-18-17-24-15-9-10-21-11-19-26-20-21/h9-11,19-20H,5-6,8,13-18H2,1-4H3
InChIKeyUDCOPBMHZRFQOO-UHFFFAOYSA-N
XLogP4.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.59
LogP ≤ 54.95
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine?
The IUPAC name of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine (CID 67892751) is N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine.
What is the SMILES notation for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine?
The canonical SMILES for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine is CCN(CCCC#CC(C)(C)C)CCOCCOCC=Cc1ccsc1.
What is the InChIKey of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine?
The InChIKey is UDCOPBMHZRFQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2S/c1-5-23(13-8-6-7-12-22(2,3)4)14-16-25-18-17-24-15-9-10-21-11-19-26-20-21/h9-11,19-20H,5-6,8,13-18H2,1-4H3.
What are the key properties of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine?
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine has a molecular weight of 377.59 g/mol, XLogP of 4.95, 13 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-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine is sourced from PubChem (CID 67892751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).