N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide

C28H29N3O2 — CID 3073076

IUPACN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide
SMILESO=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
InChIInChI=1S/C28H29N3O2/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32)
InChIKeyWNUCJMMTJRRQRG-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.92
Rot. Bonds7

About N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide

N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide (PubChem CID 3073076) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide
PubChem CID3073076
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide
SMILESO=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
InChIInChI=1S/C28H29N3O2/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32)
InChIKeyWNUCJMMTJRRQRG-UHFFFAOYSA-N
XLogP5.92
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide?
The IUPAC name of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide (CID 3073076) is N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide.
What is the SMILES notation for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide?
The canonical SMILES for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide is O=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1.
What is the InChIKey of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide?
The InChIKey is WNUCJMMTJRRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32).
What are the key properties of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide?
N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide is sourced from PubChem (CID 3073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).