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

C29H34ClNOS — CID 19744702

IUPAC(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COc2cccc(-c3ccsc3)c2)c1.Cl
InChIInChI=1S/C29H33NOS.ClH/c1-5-30(17-8-6-7-16-29(2,3)4)21-24-11-9-12-25(19-24)22-31-28-14-10-13-26(20-28)27-15-18-32-23-27;/h6,8-15,18-20,23H,5,17,21-22H2,1-4H3;1H/b8-6+;
InChIKeySZIPUQHMIZKHRO-WVLIHFOGSA-N
MW480.12 g/mol
LogP7.84
Rot. Bonds9

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

(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride (PubChem CID 19744702) has the molecular formula C29H34ClNOS and a molecular weight of 480.12 g/mol. Its IUPAC name is (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
PubChem CID19744702
Molecular FormulaC29H34ClNOS
Molecular Weight480.12 g/mol
Exact Mass479.20
IUPAC Name(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COc2cccc(-c3ccsc3)c2)c1.Cl
InChIInChI=1S/C29H33NOS.ClH/c1-5-30(17-8-6-7-16-29(2,3)4)21-24-11-9-12-25(19-24)22-31-28-14-10-13-26(20-28)27-15-18-32-23-27;/h6,8-15,18-20,23H,5,17,21-22H2,1-4H3;1H/b8-6+;
InChIKeySZIPUQHMIZKHRO-WVLIHFOGSA-N
XLogP7.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.12
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

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-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
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-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744820
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
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
CID 54281296
(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744678
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 19744719
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The IUPAC name of (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) is (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The canonical SMILES for (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(COc2cccc(-c3ccsc3)c2)c1.Cl.
What is the InChIKey of (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
The InChIKey is SZIPUQHMIZKHRO-WVLIHFOGSA-N. The full InChI is InChI=1S/C29H33NOS.ClH/c1-5-30(17-8-6-7-16-29(2,3)4)21-24-11-9-12-25(19-24)22-31-28-14-10-13-26(20-28)27-15-18-32-23-27;/h6,8-15,18-20,23H,5,17,21-22H2,1-4H3;1H/b8-6+;.
What are the key properties of (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride?
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride has a molecular weight of 480.12 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride is sourced from PubChem (CID 19744702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).