N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine

C29H32N2S — CID 54083158

IUPACN-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCN(CC=CC#CC(C)(C)C)Cc1cccc(C=Cc2cccc(-c3cncs3)c2)c1
InChIInChI=1S/C29H32N2S/c1-5-31(18-8-6-7-17-29(2,3)4)22-26-13-9-11-24(19-26)15-16-25-12-10-14-27(20-25)28-21-30-23-32-28/h6,8-16,19-21,23H,5,18,22H2,1-4H3
InChIKeyMOOBSGSJTWSNEG-UHFFFAOYSA-N
MW440.66 g/mol
LogP7.41
Rot. Bonds8

About N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine

N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 54083158) has the molecular formula C29H32N2S and a molecular weight of 440.66 g/mol. Its IUPAC name is N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
PubChem CID54083158
Molecular FormulaC29H32N2S
Molecular Weight440.66 g/mol
Exact Mass440.23
IUPAC NameN-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCN(CC=CC#CC(C)(C)C)Cc1cccc(C=Cc2cccc(-c3cncs3)c2)c1
InChIInChI=1S/C29H32N2S/c1-5-31(18-8-6-7-17-29(2,3)4)22-26-13-9-11-24(19-26)15-16-25-12-10-14-27(20-25)28-21-30-23-32-28/h6,8-16,19-21,23H,5,18,22H2,1-4H3
InChIKeyMOOBSGSJTWSNEG-UHFFFAOYSA-N
XLogP7.41
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenyl]-2-methylbut-3-en-2-ol
CID 139847530
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
CID 54219494
1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
CID 90986162
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
CID 173333304
(E)-6,6-dimethyl-N-propyl-N-[[3-[(E)-2-(3-pyrrol-1-ylphenyl)ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744828
5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole
CID 19744638
(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744757
(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)-N-ethyl-6,6-dimethyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19917170
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
(E)-N-[[3-[[dimethyl-(3-methylphenyl)silyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10320682
(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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 54083158) is N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine is CCN(CC=CC#CC(C)(C)C)Cc1cccc(C=Cc2cccc(-c3cncs3)c2)c1.
What is the InChIKey of N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is MOOBSGSJTWSNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2S/c1-5-31(18-8-6-7-17-29(2,3)4)22-26-13-9-11-24(19-26)15-16-25-12-10-14-27(20-25)28-21-30-23-32-28/h6,8-16,19-21,23H,5,18,22H2,1-4H3.
What are the key properties of N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 440.66 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6-dimethyl-N-[[3-[2-[3-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 54083158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).