3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole

C25H31N3O — CID 18377486

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(N5CCCC5)ccc34)CC2)cc1
InChIInChI=1S/C25H31N3O/c1-2-6-21(7-3-1)19-27-16-12-20(13-17-27)8-11-24-23-10-9-22(18-25(23)29-26-24)28-14-4-5-15-28/h1-3,6-7,9-10,18,20H,4-5,8,11-17,19H2
InChIKeyKHSVFFJCUNBBMK-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.27
Rot. Bonds6

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole (PubChem CID 18377486) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole
PubChem CID18377486
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(N5CCCC5)ccc34)CC2)cc1
InChIInChI=1S/C25H31N3O/c1-2-6-21(7-3-1)19-27-16-12-20(13-17-27)8-11-24-23-10-9-22(18-25(23)29-26-24)28-14-4-5-15-28/h1-3,6-7,9-10,18,20H,4-5,8,11-17,19H2
InChIKeyKHSVFFJCUNBBMK-UHFFFAOYSA-N
XLogP5.27
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole (CID 18377486) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole is c1ccc(CN2CCC(CCc3noc4cc(N5CCCC5)ccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole?
The InChIKey is KHSVFFJCUNBBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-2-6-21(7-3-1)19-27-16-12-20(13-17-27)8-11-24-23-10-9-22(18-25(23)29-26-24)28-14-4-5-15-28/h1-3,6-7,9-10,18,20H,4-5,8,11-17,19H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole has a molecular weight of 389.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole is sourced from PubChem (CID 18377486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).