2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid

C25H30N2O2 — CID 50869023

IUPAC2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCCN1c2cc(C)c(/C=N/c3cccc(C(=O)O)c3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H30N2O2/c1-7-11-27-23-12-16(2)19(13-21(23)17(3)14-25(27,5)6)15-26-22-10-8-9-20(18(22)4)24(28)29/h8-10,12-15H,7,11H2,1-6H3,(H,28,29)/b26-15+
InChIKeyXSALUUCYWXFBBR-CVKSISIWSA-N
MW390.53 g/mol
LogP6.16
Rot. Bonds5

About 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid

2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid (PubChem CID 50869023) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
PubChem CID50869023
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCCN1c2cc(C)c(/C=N/c3cccc(C(=O)O)c3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H30N2O2/c1-7-11-27-23-12-16(2)19(13-21(23)17(3)14-25(27,5)6)15-26-22-10-8-9-20(18(22)4)24(28)29/h8-10,12-15H,7,11H2,1-6H3,(H,28,29)/b26-15+
InChIKeyXSALUUCYWXFBBR-CVKSISIWSA-N
XLogP6.16
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50869014
N-(2-methoxyphenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50868462
N-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]hydroxylamine
CID 50868475
N-(2-fluorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869663
3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50866984
N-phenyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]aniline
CID 50868952
N-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50868677
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(2-methylphenyl)methanimine
CID 50866646
N-naphthalen-2-yl-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50869022
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-2-hydroxybenzoic acid
CID 50866768
3-hydroxy-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50868530

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid (CID 50869023) is 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid is CCCN1c2cc(C)c(/C=N/c3cccc(C(=O)O)c3C)cc2C(C)=CC1(C)C.
What is the InChIKey of 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The InChIKey is XSALUUCYWXFBBR-CVKSISIWSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-7-11-27-23-12-16(2)19(13-21(23)17(3)14-25(27,5)6)15-26-22-10-8-9-20(18(22)4)24(28)29/h8-10,12-15H,7,11H2,1-6H3,(H,28,29)/b26-15+.
What are the key properties of 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid has a molecular weight of 390.53 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50869023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).