2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid

C20H21N3O2 — CID 110435373

IUPAC2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid
SMILESCc1nc2ccccc2c(Nc2ccc(N(C)C)cc2)c1CC(=O)O
InChIInChI=1S/C20H21N3O2/c1-13-17(12-19(24)25)20(16-6-4-5-7-18(16)21-13)22-14-8-10-15(11-9-14)23(2)3/h4-11H,12H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyKRTAVMXEEGULSP-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid

2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid (PubChem CID 110435373) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid
PubChem CID110435373
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid
SMILESCc1nc2ccccc2c(Nc2ccc(N(C)C)cc2)c1CC(=O)O
InChIInChI=1S/C20H21N3O2/c1-13-17(12-19(24)25)20(16-6-4-5-7-18(16)21-13)22-14-8-10-15(11-9-14)23(2)3/h4-11H,12H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyKRTAVMXEEGULSP-UHFFFAOYSA-N
XLogP3.98
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methyl-4-(naphthalen-2-ylamino)quinolin-3-yl]acetic acid
CID 110435391
2-[2-methyl-4-(4-propoxyanilino)quinolin-3-yl]acetic acid
CID 110435384
2-[2-methyl-4-(3-methylanilino)quinolin-3-yl]acetic acid
CID 110435349
methyl 2-[4-(4-methoxyanilino)-2-methylquinolin-3-yl]acetate
CID 110435325
2-[4-(2-hydroxyethylamino)-2-methylquinolin-3-yl]acetic acid
CID 110432578
2-[6-fluoro-2-methyl-4-(4-methylanilino)quinolin-3-yl]acetic acid
CID 110435536
methyl 2-[4-(3-chloroanilino)-2-methylquinolin-3-yl]acetate
CID 110435321
methyl 2-[4-(3-fluoroanilino)-2-methylquinolin-3-yl]acetate
CID 110435333
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 177371668
methyl 2-[4-(2,6-difluoroanilino)-2-methylquinolin-3-yl]acetate
CID 110435345
2-[2-methyl-4-[(1-methylimidazol-2-yl)methylamino]quinolin-3-yl]acetic acid
CID 110432593
2-acridin-9-ylacetic acid
CID 15525099

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid (CID 110435373) is 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid is Cc1nc2ccccc2c(Nc2ccc(N(C)C)cc2)c1CC(=O)O.
What is the InChIKey of 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid?
The InChIKey is KRTAVMXEEGULSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-17(12-19(24)25)20(16-6-4-5-7-18(16)21-13)22-14-8-10-15(11-9-14)23(2)3/h4-11H,12H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid?
2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid has a molecular weight of 335.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid is sourced from PubChem (CID 110435373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).