(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide

C20H30ClN3O2 — CID 18946531

IUPAC(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCCCCCCOc1ccnc(Cl)n1
InChIInChI=1S/C20H30ClN3O2/c1-17(2)16-23-18(25)12-10-8-6-4-3-5-7-9-11-15-26-19-13-14-22-20(21)24-19/h6,8,10,12-14,17H,3-5,7,9,11,15-16H2,1-2H3,(H,23,25)/b8-6+,12-10+
InChIKeyJKKBDPXAOYNRGC-VTKKNFPDSA-N
MW379.93 g/mol
LogP4.73
Rot. Bonds13

About (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide

(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide (PubChem CID 18946531) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide
PubChem CID18946531
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCCCCCCOc1ccnc(Cl)n1
InChIInChI=1S/C20H30ClN3O2/c1-17(2)16-23-18(25)12-10-8-6-4-3-5-7-9-11-15-26-19-13-14-22-20(21)24-19/h6,8,10,12-14,17H,3-5,7,9,11,15-16H2,1-2H3,(H,23,25)/b8-6+,12-10+
InChIKeyJKKBDPXAOYNRGC-VTKKNFPDSA-N
XLogP4.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide?
The IUPAC name of (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide (CID 18946531) is (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide is CC(C)CNC(=O)/C=C/C=C/CCCCCCCOc1ccnc(Cl)n1.
What is the InChIKey of (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide?
The InChIKey is JKKBDPXAOYNRGC-VTKKNFPDSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-17(2)16-23-18(25)12-10-8-6-4-3-5-7-9-11-15-26-19-13-14-22-20(21)24-19/h6,8,10,12-14,17H,3-5,7,9,11,15-16H2,1-2H3,(H,23,25)/b8-6+,12-10+.
What are the key properties of (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide?
(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide has a molecular weight of 379.93 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide is sourced from PubChem (CID 18946531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).