(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

C26H35NO3S — CID 19917083

IUPAC(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
SMILESCCN(C/C=C/C#CC(C)(C)OC)CCOC(C)COc1cccc(-c2ccsc2)c1
InChIInChI=1S/C26H35NO3S/c1-6-27(15-9-7-8-14-26(3,4)28-5)16-17-29-22(2)20-30-25-12-10-11-23(19-25)24-13-18-31-21-24/h7,9-13,18-19,21-22H,6,15-17,20H2,1-5H3/b9-7+
InChIKeyHDUMFSOPDVNMHX-VQHVLOKHSA-N
MW441.64 g/mol
LogP5.51
Rot. Bonds12

About (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

(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 (PubChem CID 19917083) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19917083
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name(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
SMILESCCN(C/C=C/C#CC(C)(C)OC)CCOC(C)COc1cccc(-c2ccsc2)c1
InChIInChI=1S/C26H35NO3S/c1-6-27(15-9-7-8-14-26(3,4)28-5)16-17-29-22(2)20-30-25-12-10-11-23(19-25)24-13-18-31-21-24/h7,9-13,18-19,21-22H,6,15-17,20H2,1-5H3/b9-7+
InChIKeyHDUMFSOPDVNMHX-VQHVLOKHSA-N
XLogP5.51
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
CID 54281296
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-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
(E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744827
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine
CID 19917144
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
3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene
CID 54294370
(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
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
CID 22069773

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C/C=C/C#CC(C)(C)OC)CCOC(C)COc1cccc(-c2ccsc2)c1.
What is the InChIKey of (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?
The InChIKey is HDUMFSOPDVNMHX-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-6-27(15-9-7-8-14-26(3,4)28-5)16-17-29-22(2)20-30-25-12-10-11-23(19-25)24-13-18-31-21-24/h7,9-13,18-19,21-22H,6,15-17,20H2,1-5H3/b9-7+.
What are the key properties of (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?
(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 has a molecular weight of 441.64 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19917083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).