(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride

C24H26ClN3O2 — CID 12793392

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccccc1OCCCN1CCCCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O2.ClH/c25-18-20(24-21-10-3-5-12-23(21)29-26-24)17-19-9-2-4-11-22(19)28-16-8-15-27-13-6-1-7-14-27;/h2-5,9-12,17H,1,6-8,13-16H2;1H/b20-17+;
InChIKeyLDRYGZXNKKYLRS-SJEOTZHBSA-N
MW423.94 g/mol
LogP5.57
Rot. Bonds7

About (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793392) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793392
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccccc1OCCCN1CCCCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O2.ClH/c25-18-20(24-21-10-3-5-12-23(21)29-26-24)17-19-9-2-4-11-22(19)28-16-8-15-27-13-6-1-7-14-27;/h2-5,9-12,17H,1,6-8,13-16H2;1H/b20-17+;
InChIKeyLDRYGZXNKKYLRS-SJEOTZHBSA-N
XLogP5.57
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride (CID 12793392) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCCN1CCCCC1)c1noc2ccccc12.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is LDRYGZXNKKYLRS-SJEOTZHBSA-N. The full InChI is InChI=1S/C24H25N3O2.ClH/c25-18-20(24-21-10-3-5-12-23(21)29-26-24)17-19-9-2-4-11-22(19)28-16-8-15-27-13-6-1-7-14-27;/h2-5,9-12,17H,1,6-8,13-16H2;1H/b20-17+;.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).