2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride

C24H29ClN2O2 — CID 14146362

IUPAC2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride
SMILESC(=C/c1nc2ccccc2o1)\c1ccc(OCCCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C24H28N2O2.ClH/c1-4-16-26(17-5-1)18-6-7-19-27-21-13-10-20(11-14-21)12-15-24-25-22-8-2-3-9-23(22)28-24;/h2-3,8-15H,1,4-7,16-19H2;1H/b15-12+;
InChIKeyKDOHTBUMBSBLHL-JRUHLWALSA-N
MW412.96 g/mol
LogP6.06
Rot. Bonds8

About 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride

2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride (PubChem CID 14146362) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride
PubChem CID14146362
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride
SMILESC(=C/c1nc2ccccc2o1)\c1ccc(OCCCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C24H28N2O2.ClH/c1-4-16-26(17-5-1)18-6-7-19-27-21-13-10-20(11-14-21)12-15-24-25-22-8-2-3-9-23(22)28-24;/h2-3,8-15H,1,4-7,16-19H2;1H/b15-12+;
InChIKeyKDOHTBUMBSBLHL-JRUHLWALSA-N
XLogP6.06
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride?
The IUPAC name of 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride (CID 14146362) is 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride.
What is the SMILES notation for 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride?
The canonical SMILES for 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride is C(=C/c1nc2ccccc2o1)\c1ccc(OCCCCN2CCCCC2)cc1.Cl.
What is the InChIKey of 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride?
The InChIKey is KDOHTBUMBSBLHL-JRUHLWALSA-N. The full InChI is InChI=1S/C24H28N2O2.ClH/c1-4-16-26(17-5-1)18-6-7-19-27-21-13-10-20(11-14-21)12-15-24-25-22-8-2-3-9-23(22)28-24;/h2-3,8-15H,1,4-7,16-19H2;1H/b15-12+;.
What are the key properties of 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride?
2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(4-piperidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzoxazole;hydrochloride is sourced from PubChem (CID 14146362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).