1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride

C20H37ClN2O3 — CID 119815515

IUPAC1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(OCC2CCCCO2)CC1)C1CCNCC1.Cl
InChIInChI=1S/C20H36N2O3.ClH/c1-16(17-5-9-21-10-6-17)14-20(23)22-11-7-18(8-12-22)25-15-19-4-2-3-13-24-19;/h16-19,21H,2-15H2,1H3;1H
InChIKeyKIECORMSYQQQRJ-UHFFFAOYSA-N
MW388.98 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride

1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride (PubChem CID 119815515) has the molecular formula C20H37ClN2O3 and a molecular weight of 388.98 g/mol. Its IUPAC name is 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
PubChem CID119815515
Molecular FormulaC20H37ClN2O3
Molecular Weight388.98 g/mol
Exact Mass388.25
IUPAC Name1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(OCC2CCCCO2)CC1)C1CCNCC1.Cl
InChIInChI=1S/C20H36N2O3.ClH/c1-16(17-5-9-21-10-6-17)14-20(23)22-11-7-18(8-12-22)25-15-19-4-2-3-13-24-19;/h16-19,21H,2-15H2,1H3;1H
InChIKeyKIECORMSYQQQRJ-UHFFFAOYSA-N
XLogP3.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.98
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride (CID 119815515) is 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCC(OCC2CCCCO2)CC1)C1CCNCC1.Cl.
What is the InChIKey of 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
The InChIKey is KIECORMSYQQQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3.ClH/c1-16(17-5-9-21-10-6-17)14-20(23)22-11-7-18(8-12-22)25-15-19-4-2-3-13-24-19;/h16-19,21H,2-15H2,1H3;1H.
What are the key properties of 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride has a molecular weight of 388.98 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119815515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).