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

C26H33N3O — CID 18377514

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(N5CCCCC5)ccc34)CC2)cc1
InChIInChI=1S/C26H33N3O/c1-3-7-22(8-4-1)20-28-17-13-21(14-18-28)9-12-25-24-11-10-23(19-26(24)30-27-25)29-15-5-2-6-16-29/h1,3-4,7-8,10-11,19,21H,2,5-6,9,12-18,20H2
InChIKeyPYQLGMMPXYIPRS-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.66
Rot. Bonds6

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

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole (PubChem CID 18377514) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
PubChem CID18377514
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(N5CCCCC5)ccc34)CC2)cc1
InChIInChI=1S/C26H33N3O/c1-3-7-22(8-4-1)20-28-17-13-21(14-18-28)9-12-25-24-11-10-23(19-26(24)30-27-25)29-15-5-2-6-16-29/h1,3-4,7-8,10-11,19,21H,2,5-6,9,12-18,20H2
InChIKeyPYQLGMMPXYIPRS-UHFFFAOYSA-N
XLogP5.66
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
CID 18377489
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine
CID 68920615
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
CID 68917961
(NZ)-N-[3-(1-benzylpiperidin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)propylidene]hydroxylamine
CID 19390888
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
CID 68917960
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018881
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole (CID 18377514) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole is c1ccc(CN2CCC(CCc3noc4cc(N5CCCCC5)ccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
The InChIKey is PYQLGMMPXYIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-3-7-22(8-4-1)20-28-17-13-21(14-18-28)9-12-25-24-11-10-23(19-26(24)30-27-25)29-15-5-2-6-16-29/h1,3-4,7-8,10-11,19,21H,2,5-6,9,12-18,20H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole has a molecular weight of 403.57 g/mol, XLogP of 5.66, 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-piperidin-1-yl-1,2-benzoxazole is sourced from PubChem (CID 18377514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).