N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C26H33N3O4 — CID 11848625

IUPACN-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIInChI=1S/C26H33N3O4/c1-2-31-22-15-19(16-23(17-22)32-21-9-13-30-14-10-21)18-29-11-7-20(8-12-29)27-26-28-24-5-3-4-6-25(24)33-26/h3-6,15-17,20-21H,2,7-14,18H2,1H3,(H,27,28)
InChIKeyFDVIZOQPGHRQNB-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.86
Rot. Bonds8

About N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 11848625) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID11848625
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIInChI=1S/C26H33N3O4/c1-2-31-22-15-19(16-23(17-22)32-21-9-13-30-14-10-21)18-29-11-7-20(8-12-29)27-26-28-24-5-3-4-6-25(24)33-26/h3-6,15-17,20-21H,2,7-14,18H2,1H3,(H,27,28)
InChIKeyFDVIZOQPGHRQNB-UHFFFAOYSA-N
XLogP4.86
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 11848625) is N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1.
What is the InChIKey of N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is FDVIZOQPGHRQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-2-31-22-15-19(16-23(17-22)32-21-9-13-30-14-10-21)18-29-11-7-20(8-12-29)27-26-28-24-5-3-4-6-25(24)33-26/h3-6,15-17,20-21H,2,7-14,18H2,1H3,(H,27,28).
What are the key properties of N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 451.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-ethoxy-5-(oxan-4-yloxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11848625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).