3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one

C20H29NO2 — CID 18626363

IUPAC3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
SMILESCCCCC1CCN(CCC2COc3ccccc3C2=O)CC1
InChIInChI=1S/C20H29NO2/c1-2-3-6-16-9-12-21(13-10-16)14-11-17-15-23-19-8-5-4-7-18(19)20(17)22/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3
InChIKeyHTYCLRFUESWDFL-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.17
Rot. Bonds6

About 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one

3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one (PubChem CID 18626363) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
PubChem CID18626363
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
SMILESCCCCC1CCN(CCC2COc3ccccc3C2=O)CC1
InChIInChI=1S/C20H29NO2/c1-2-3-6-16-9-12-21(13-10-16)14-11-17-15-23-19-8-5-4-7-18(19)20(17)22/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3
InChIKeyHTYCLRFUESWDFL-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one (CID 18626363) is 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one is CCCCC1CCN(CCC2COc3ccccc3C2=O)CC1.
What is the InChIKey of 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one?
The InChIKey is HTYCLRFUESWDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-2-3-6-16-9-12-21(13-10-16)14-11-17-15-23-19-8-5-4-7-18(19)20(17)22/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3.
What are the key properties of 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one?
3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one has a molecular weight of 315.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 18626363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).