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

C25H30N2O2 — CID 50868976

IUPAC3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCCN1c2cc(C)c(/C=N/c3ccc(C(=O)O)cc3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H30N2O2/c1-7-10-27-23-12-16(2)20(13-21(23)18(4)14-25(27,5)6)15-26-22-9-8-19(24(28)29)11-17(22)3/h8-9,11-15H,7,10H2,1-6H3,(H,28,29)/b26-15+
InChIKeyPNHSPJGZXXPZBK-CVKSISIWSA-N
MW390.53 g/mol
LogP6.16
Rot. Bonds5

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

3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid (PubChem CID 50868976) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
PubChem CID50868976
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCCN1c2cc(C)c(/C=N/c3ccc(C(=O)O)cc3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H30N2O2/c1-7-10-27-23-12-16(2)20(13-21(23)18(4)14-25(27,5)6)15-26-22-9-8-19(24(28)29)11-17(22)3/h8-9,11-15H,7,10H2,1-6H3,(H,28,29)/b26-15+
InChIKeyPNHSPJGZXXPZBK-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

methyl 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoate
CID 50868984
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
CID 50867263
2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50869023
4-methyl-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868445
3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50866984
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-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50868677
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555
4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868517
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
N-(4-bromo-2-methylphenyl)-1-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50870031

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid (CID 50868976) is 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid is CCCN1c2cc(C)c(/C=N/c3ccc(C(=O)O)cc3C)cc2C(C)=CC1(C)C.
What is the InChIKey of 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The InChIKey is PNHSPJGZXXPZBK-CVKSISIWSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-7-10-27-23-12-16(2)20(13-21(23)18(4)14-25(27,5)6)15-26-22-9-8-19(24(28)29)11-17(22)3/h8-9,11-15H,7,10H2,1-6H3,(H,28,29)/b26-15+.
What are the key properties of 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
3-methyl-4-[(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 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50868976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).