(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

C24H31N3O — CID 19917065

IUPAC(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC/C=C/Cn2ccnc2)c1
InChIInChI=1S/C24H31N3O/c1-24(2,3)13-6-5-7-15-26(4)20-22-11-10-12-23(19-22)28-18-9-8-16-27-17-14-25-21-27/h5,7-12,14,17,19,21H,15-16,18,20H2,1-4H3/b7-5+,9-8+
InChIKeyIGBHKNGUIGHFQY-ZIRGRKGMSA-N
MW377.53 g/mol
LogP4.56
Rot. Bonds9

About (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 19917065) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID19917065
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC/C=C/Cn2ccnc2)c1
InChIInChI=1S/C24H31N3O/c1-24(2,3)13-6-5-7-15-26(4)20-22-11-10-12-23(19-22)28-18-9-8-16-27-17-14-25-21-27/h5,7-12,14,17,19,21H,15-16,18,20H2,1-4H3/b7-5+,9-8+
InChIKeyIGBHKNGUIGHFQY-ZIRGRKGMSA-N
XLogP4.56
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 19917065) is (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC/C=C/Cn2ccnc2)c1.
What is the InChIKey of (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is IGBHKNGUIGHFQY-ZIRGRKGMSA-N. The full InChI is InChI=1S/C24H31N3O/c1-24(2,3)13-6-5-7-15-26(4)20-22-11-10-12-23(19-22)28-18-9-8-16-27-17-14-25-21-27/h5,7-12,14,17,19,21H,15-16,18,20H2,1-4H3/b7-5+,9-8+.
What are the key properties of (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
(E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 377.53 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[(E)-4-imidazol-1-ylbut-2-enoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 19917065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).