1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine

C21H19NO — CID 141108468

IUPAC1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine
SMILESC#CCN1CCC(=C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H19NO/c1-2-13-22-14-11-16(12-15-22)21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h1,3-10H,11-15H2
InChIKeyBEWFQNOCXAYMCU-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.32
Rot. Bonds1

About 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine

1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine (PubChem CID 141108468) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine.

Molecular Properties

Compound Name1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine
PubChem CID141108468
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine
SMILESC#CCN1CCC(=C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H19NO/c1-2-13-22-14-11-16(12-15-22)21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h1,3-10H,11-15H2
InChIKeyBEWFQNOCXAYMCU-UHFFFAOYSA-N
XLogP4.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine?
The IUPAC name of 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine (CID 141108468) is 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine.
What is the SMILES notation for 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine?
The canonical SMILES for 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine is C#CCN1CCC(=C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine?
The InChIKey is BEWFQNOCXAYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-2-13-22-14-11-16(12-15-22)21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h1,3-10H,11-15H2.
What are the key properties of 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine?
1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine has a molecular weight of 301.39 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine is sourced from PubChem (CID 141108468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).