1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol

C18H19NO — CID 163386886

IUPAC1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol
SMILESCCC1(O)CN(C(c2cc#ccc2)c2ccccc2)C1
InChIInChI=1S/C18H19NO/c1-2-18(20)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-7,9-12,17,20H,2,13-14H2,1H3
InChIKeyUAFQHTIKYURFND-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.83
Rot. Bonds4

About 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol

1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol (PubChem CID 163386886) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol.

Molecular Properties

Compound Name1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol
PubChem CID163386886
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol
SMILESCCC1(O)CN(C(c2cc#ccc2)c2ccccc2)C1
InChIInChI=1S/C18H19NO/c1-2-18(20)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-7,9-12,17,20H,2,13-14H2,1H3
InChIKeyUAFQHTIKYURFND-UHFFFAOYSA-N
XLogP2.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol?
The IUPAC name of 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol (CID 163386886) is 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol.
What is the SMILES notation for 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol?
The canonical SMILES for 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol is CCC1(O)CN(C(c2cc#ccc2)c2ccccc2)C1.
What is the InChIKey of 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol?
The InChIKey is UAFQHTIKYURFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-2-18(20)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-7,9-12,17,20H,2,13-14H2,1H3.
What are the key properties of 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol?
1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol has a molecular weight of 265.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol is sourced from PubChem (CID 163386886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).