2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone

C19H25NO2 — CID 18333890

IUPAC2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CN(C)C/C=C/C#CC(C)(C)C)c1
InChIInChI=1S/C19H25NO2/c1-19(2,3)12-7-6-8-13-20(4)15-18(21)16-10-9-11-17(14-16)22-5/h6,8-11,14H,13,15H2,1-5H3/b8-6+
InChIKeyIDZPZZHPJNNWGJ-SOFGYWHQSA-N
MW299.41 g/mol
LogP3.42
Rot. Bonds6

About 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone

2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone (PubChem CID 18333890) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone
PubChem CID18333890
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CN(C)C/C=C/C#CC(C)(C)C)c1
InChIInChI=1S/C19H25NO2/c1-19(2,3)12-7-6-8-13-20(4)15-18(21)16-10-9-11-17(14-16)22-5/h6,8-11,14H,13,15H2,1-5H3/b8-6+
InChIKeyIDZPZZHPJNNWGJ-SOFGYWHQSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone (CID 18333890) is 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)CN(C)C/C=C/C#CC(C)(C)C)c1.
What is the InChIKey of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone?
The InChIKey is IDZPZZHPJNNWGJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H25NO2/c1-19(2,3)12-7-6-8-13-20(4)15-18(21)16-10-9-11-17(14-16)22-5/h6,8-11,14H,13,15H2,1-5H3/b8-6+.
What are the key properties of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone?
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone has a molecular weight of 299.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 18333890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).