N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide

C18H16N2O3 — CID 86783878

IUPACN-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide
SMILESCc1ccc2cc(C(=O)NCc3ccc(O)c(O)c3)ccc2n1
InChIInChI=1S/C18H16N2O3/c1-11-2-4-13-9-14(5-6-15(13)20-11)18(23)19-10-12-3-7-16(21)17(22)8-12/h2-9,21-22H,10H2,1H3,(H,19,23)
InChIKeyWKPHECFWFXNOFU-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.88
Rot. Bonds3

About N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide

N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide (PubChem CID 86783878) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide
PubChem CID86783878
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide
SMILESCc1ccc2cc(C(=O)NCc3ccc(O)c(O)c3)ccc2n1
InChIInChI=1S/C18H16N2O3/c1-11-2-4-13-9-14(5-6-15(13)20-11)18(23)19-10-12-3-7-16(21)17(22)8-12/h2-9,21-22H,10H2,1H3,(H,19,23)
InChIKeyWKPHECFWFXNOFU-UHFFFAOYSA-N
XLogP2.88
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-N-[(3,4-dihydroxyphenyl)methyl]-7-N-[(3-hydroxy-4-methylphenyl)methyl]-9-oxofluorene-2,7-dicarboxamide
CID 59912788
N-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylquinoline-6-carboxamide
CID 166339302
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
N-methyl-1-(2-methylquinolin-6-yl)methanamine
CID 81231391
2-methyl-N-[2-(3-methylimidazol-4-yl)ethyl]quinoline-6-carboxamide
CID 86798644
3,4-dihydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103956150
2-N,4-N-bis[(3,4-dihydroxyphenyl)methyl]-1-methylpyrrole-2,4-dicarboxamide
CID 67598436
3,4-dihydroxy-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 103955476
2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide
CID 55841102
2-cyclohexylidene-1-(2-methylquinolin-6-yl)ethanone
CID 103457814
N,N-dimethyl-2-[(2-methylquinolin-6-yl)methylamino]acetamide
CID 105378280
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide (CID 86783878) is N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide is Cc1ccc2cc(C(=O)NCc3ccc(O)c(O)c3)ccc2n1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide?
The InChIKey is WKPHECFWFXNOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-2-4-13-9-14(5-6-15(13)20-11)18(23)19-10-12-3-7-16(21)17(22)8-12/h2-9,21-22H,10H2,1H3,(H,19,23).
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide?
N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 86783878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).