4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide

C22H30FN3O2 — CID 89109473

IUPAC4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
SMILESC=C/C(F)=C\C=C(/N)N1CCC(CCCOc2ccc(C(N)=O)c(C)c2)CC1
InChIInChI=1S/C22H30FN3O2/c1-3-18(23)6-9-21(24)26-12-10-17(11-13-26)5-4-14-28-19-7-8-20(22(25)27)16(2)15-19/h3,6-9,15,17H,1,4-5,10-14,24H2,2H3,(H2,25,27)/b18-6+,21-9+
InChIKeyDFLDXHBRBPJOSZ-NHGGOLEFSA-N
MW387.50 g/mol
LogP3.80
Rot. Bonds9

About 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide

4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide (PubChem CID 89109473) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
PubChem CID89109473
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
SMILESC=C/C(F)=C\C=C(/N)N1CCC(CCCOc2ccc(C(N)=O)c(C)c2)CC1
InChIInChI=1S/C22H30FN3O2/c1-3-18(23)6-9-21(24)26-12-10-17(11-13-26)5-4-14-28-19-7-8-20(22(25)27)16(2)15-19/h3,6-9,15,17H,1,4-5,10-14,24H2,2H3,(H2,25,27)/b18-6+,21-9+
InChIKeyDFLDXHBRBPJOSZ-NHGGOLEFSA-N
XLogP3.80
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The IUPAC name of 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide (CID 89109473) is 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide is C=C/C(F)=C\C=C(/N)N1CCC(CCCOc2ccc(C(N)=O)c(C)c2)CC1.
What is the InChIKey of 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The InChIKey is DFLDXHBRBPJOSZ-NHGGOLEFSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-3-18(23)6-9-21(24)26-12-10-17(11-13-26)5-4-14-28-19-7-8-20(22(25)27)16(2)15-19/h3,6-9,15,17H,1,4-5,10-14,24H2,2H3,(H2,25,27)/b18-6+,21-9+.
What are the key properties of 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide has a molecular weight of 387.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide is sourced from PubChem (CID 89109473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).