(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine

C28H33N3O — CID 19744678

IUPAC(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/C28H33N3O/c1-5-30(17-8-6-7-15-28(2,3)4)21-24-11-10-14-27(20-24)32-22-25-12-9-13-26(19-25)31-18-16-29-23-31/h6,8-14,16,18-20,23H,5,17,21-22H2,1-4H3/b8-6+
InChIKeyIADXRRAQPAKCQZ-SOFGYWHQSA-N
MW427.59 g/mol
LogP5.88
Rot. Bonds9

About (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine

(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 19744678) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
PubChem CID19744678
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/C28H33N3O/c1-5-30(17-8-6-7-15-28(2,3)4)21-24-11-10-14-27(20-24)32-22-25-12-9-13-26(19-25)31-18-16-29-23-31/h6,8-14,16,18-20,23H,5,17,21-22H2,1-4H3/b8-6+
InChIKeyIADXRRAQPAKCQZ-SOFGYWHQSA-N
XLogP5.88
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine 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

3-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl]benzonitrile
CID 19744714
(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-[[3-[[3-(2,3-dihydrothiophen-4-yl)phenyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 19744820
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
(E)-6,6-dimethyl-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 19744719
(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19917065
(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-[[(4-bromophenyl)-dimethylsilyl]methoxy]phenyl]methyl]-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
CID 10097424
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
(E)-N,6,6-trimethyl-N-[[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744424
N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54528054

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine (CID 19744678) is (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cccc(-n3ccnc3)c2)c1.
What is the InChIKey of (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is IADXRRAQPAKCQZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H33N3O/c1-5-30(17-8-6-7-15-28(2,3)4)21-24-11-10-14-27(20-24)32-22-25-12-9-13-26(19-25)31-18-16-29-23-31/h6,8-14,16,18-20,23H,5,17,21-22H2,1-4H3/b8-6+.
What are the key properties of (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
(E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 427.59 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[[3-[(3-imidazol-1-ylphenyl)methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).