N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide

C25H28N2O2 — CID 68781419

IUPACN-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
SMILESCC/C=C/CCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C25H28N2O2/c1-2-3-4-5-6-7-16-29-23-12-8-10-20(17-23)19-27-25(28)22-13-14-24-21(18-22)11-9-15-26-24/h3-4,8-15,17-18H,2,5-7,16,19H2,1H3,(H,27,28)/b4-3+
InChIKeyGPEWHCLNLWMVIK-ONEGZZNKSA-N
MW388.51 g/mol
LogP5.68
Rot. Bonds10

About N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide

N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide (PubChem CID 68781419) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
PubChem CID68781419
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
SMILESCC/C=C/CCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C25H28N2O2/c1-2-3-4-5-6-7-16-29-23-12-8-10-20(17-23)19-27-25(28)22-13-14-24-21(18-22)11-9-15-26-24/h3-4,8-15,17-18H,2,5-7,16,19H2,1H3,(H,27,28)/b4-3+
InChIKeyGPEWHCLNLWMVIK-ONEGZZNKSA-N
XLogP5.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hept-5-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68732822
N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734738
N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733091
N-[[3-(3-pyrrol-1-ylpropoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192260
N-[(4-butoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192120
N-[[3-(cyclohexylmethoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192104
2-amino-N-[(3-hex-3-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66844655
2-amino-N-[[3-[(E)-hex-3-enoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66844654
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192103

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide?
The IUPAC name of N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide (CID 68781419) is N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide is CC/C=C/CCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1.
What is the InChIKey of N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide?
The InChIKey is GPEWHCLNLWMVIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-3-4-5-6-7-16-29-23-12-8-10-20(17-23)19-27-25(28)22-13-14-24-21(18-22)11-9-15-26-24/h3-4,8-15,17-18H,2,5-7,16,19H2,1H3,(H,27,28)/b4-3+.
What are the key properties of N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide?
N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 68781419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).