N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide

C25H26N2O2 — CID 68733091

IUPACN-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide
SMILESCC#CCCCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C25H26N2O2/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/h8-15,17-18H,4-7,16,19H2,1H3,(H,27,28)
InChIKeyOPBDOTMNUMVXDC-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.13
Rot. Bonds9

About N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide

N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide (PubChem CID 68733091) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide
PubChem CID68733091
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC NameN-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide
SMILESCC#CCCCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C25H26N2O2/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/h8-15,17-18H,4-7,16,19H2,1H3,(H,27,28)
InChIKeyOPBDOTMNUMVXDC-UHFFFAOYSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
CID 68781419
N-[[3-(3-pyrrol-1-ylpropoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192260
N-(3-hex-4-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68732695
N-[(4-butoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192120
N-[[3-(cyclohexylmethoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192104
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
N-[(3-ethynylphenyl)methyl]quinoline-6-carboxamide
CID 59192286
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959
N-[[4-(phenoxymethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192187
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094

Frequently Asked Questions

What is the IUPAC name of N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide?
The IUPAC name of N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide (CID 68733091) is N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide is CC#CCCCCCOc1cccc(CNC(=O)c2ccc3ncccc3c2)c1.
What is the InChIKey of N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide?
The InChIKey is OPBDOTMNUMVXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/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/h8-15,17-18H,4-7,16,19H2,1H3,(H,27,28).
What are the key properties of N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide?
N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oct-6-ynoxyphenyl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 68733091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).