N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide

C22H22N2O2 — CID 68734738

IUPACN-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide
SMILESCC=CCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C22H22N2O2/c1-2-3-4-13-26-20-9-5-7-17(14-20)16-24-22(25)19-10-11-21-18(15-19)8-6-12-23-21/h2-3,5-12,14-15H,4,13,16H2,1H3,(H,24,25)
InChIKeyMCYBQZQFIGFVSH-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.51
Rot. Bonds7

About N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide

N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide (PubChem CID 68734738) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide
PubChem CID68734738
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC NameN-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide
SMILESCC=CCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C22H22N2O2/c1-2-3-4-13-26-20-9-5-7-17(14-20)16-24-22(25)19-10-11-21-18(15-19)8-6-12-23-21/h2-3,5-12,14-15H,4,13,16H2,1H3,(H,24,25)
InChIKeyMCYBQZQFIGFVSH-UHFFFAOYSA-N
XLogP4.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.51
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-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
CID 68781419
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-[[3-(cyclohexylmethoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192104
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959
N-[(4-butoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192120
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
N-[(3-ethynylphenyl)methyl]quinoline-6-carboxamide
CID 59192286
N-[[4-(phenoxymethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192187

Frequently Asked Questions

What is the IUPAC name of N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide?
The IUPAC name of N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide (CID 68734738) is N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide is CC=CCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1.
What is the InChIKey of N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide?
The InChIKey is MCYBQZQFIGFVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-3-4-13-26-20-9-5-7-17(14-20)16-24-22(25)19-10-11-21-18(15-19)8-6-12-23-21/h2-3,5-12,14-15H,4,13,16H2,1H3,(H,24,25).
What are the key properties of N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide?
N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 68734738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).