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

C28H39NO2Si — CID 10411438

IUPAC(E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2OC)c1
InChIInChI=1S/C28H39NO2Si/c1-8-29(20-13-9-12-19-28(2,3)4)22-24-15-14-16-25(21-24)31-23-32(6,7)27-18-11-10-17-26(27)30-5/h9-11,13-18,21H,8,20,22-23H2,1-7H3/b13-9+
InChIKeyQESZUJHFKAOSPJ-UKTHLTGXSA-N
MW449.71 g/mol
LogP5.66
Rot. Bonds10

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

(E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 10411438) has the molecular formula C28H39NO2Si and a molecular weight of 449.71 g/mol. Its IUPAC name is (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
PubChem CID10411438
Molecular FormulaC28H39NO2Si
Molecular Weight449.71 g/mol
Exact Mass449.28
IUPAC Name(E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2OC)c1
InChIInChI=1S/C28H39NO2Si/c1-8-29(20-13-9-12-19-28(2,3)4)22-24-15-14-16-25(21-24)31-23-32(6,7)27-18-11-10-17-26(27)30-5/h9-11,13-18,21H,8,20,22-23H2,1-7H3/b13-9+
InChIKeyQESZUJHFKAOSPJ-UKTHLTGXSA-N
XLogP5.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.71
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine (CID 10411438) is (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2OC)c1.
What is the InChIKey of (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is QESZUJHFKAOSPJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H39NO2Si/c1-8-29(20-13-9-12-19-28(2,3)4)22-24-15-14-16-25(21-24)31-23-32(6,7)27-18-11-10-17-26(27)30-5/h9-11,13-18,21H,8,20,22-23H2,1-7H3/b13-9+.
What are the key properties of (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
(E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 449.71 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[[3-[[(2-methoxyphenyl)-dimethylsilyl]methoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 10411438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).