4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide

C23H27N3O4 — CID 88571824

IUPAC4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide
SMILESC=C(/C=C\C(=C/N)Oc1ccc(C(N)=O)cc1-c1cccnc1OC)OCC(C)C
InChIInChI=1S/C23H27N3O4/c1-15(2)14-29-16(3)7-9-18(13-24)30-21-10-8-17(22(25)27)12-20(21)19-6-5-11-26-23(19)28-4/h5-13,15H,3,14,24H2,1-2,4H3,(H2,25,27)/b9-7-,18-13+
InChIKeyGGOLCOGAXZMOBG-FGQDEARFSA-N
MW409.49 g/mol
LogP3.78
Rot. Bonds10

About 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide

4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide (PubChem CID 88571824) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide
PubChem CID88571824
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide
SMILESC=C(/C=C\C(=C/N)Oc1ccc(C(N)=O)cc1-c1cccnc1OC)OCC(C)C
InChIInChI=1S/C23H27N3O4/c1-15(2)14-29-16(3)7-9-18(13-24)30-21-10-8-17(22(25)27)12-20(21)19-6-5-11-26-23(19)28-4/h5-13,15H,3,14,24H2,1-2,4H3,(H2,25,27)/b9-7-,18-13+
InChIKeyGGOLCOGAXZMOBG-FGQDEARFSA-N
XLogP3.78
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide?
The IUPAC name of 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide (CID 88571824) is 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide?
The canonical SMILES for 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide is C=C(/C=C\C(=C/N)Oc1ccc(C(N)=O)cc1-c1cccnc1OC)OCC(C)C.
What is the InChIKey of 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide?
The InChIKey is GGOLCOGAXZMOBG-FGQDEARFSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)14-29-16(3)7-9-18(13-24)30-21-10-8-17(22(25)27)12-20(21)19-6-5-11-26-23(19)28-4/h5-13,15H,3,14,24H2,1-2,4H3,(H2,25,27)/b9-7-,18-13+.
What are the key properties of 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide?
4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide has a molecular weight of 409.49 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 88571824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).