4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile

C23H28FN3O — CID 170734713

IUPAC4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile
SMILESC=C(C)CN1CCC(C(=C)/C=C\C=C(/N)OCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C23H28FN3O/c1-17(2)15-27-11-9-20(10-12-27)18(3)5-4-6-23(26)28-16-21-8-7-19(14-25)13-22(21)24/h4-8,13,20H,1,3,9-12,15-16,26H2,2H3/b5-4-,23-6+
InChIKeyUJEVXXCOWSDWIK-ZLOKIHLYSA-N
MW381.50 g/mol
LogP4.41
Rot. Bonds8

About 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile

4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile (PubChem CID 170734713) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile
PubChem CID170734713
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile
SMILESC=C(C)CN1CCC(C(=C)/C=C\C=C(/N)OCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C23H28FN3O/c1-17(2)15-27-11-9-20(10-12-27)18(3)5-4-6-23(26)28-16-21-8-7-19(14-25)13-22(21)24/h4-8,13,20H,1,3,9-12,15-16,26H2,2H3/b5-4-,23-6+
InChIKeyUJEVXXCOWSDWIK-ZLOKIHLYSA-N
XLogP4.41
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile (CID 170734713) is 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile is C=C(C)CN1CCC(C(=C)/C=C\C=C(/N)OCc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is UJEVXXCOWSDWIK-ZLOKIHLYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-17(2)15-27-11-9-20(10-12-27)18(3)5-4-6-23(26)28-16-21-8-7-19(14-25)13-22(21)24/h4-8,13,20H,1,3,9-12,15-16,26H2,2H3/b5-4-,23-6+.
What are the key properties of 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile?
4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 381.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 170734713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).