butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate

C22H24N2O3 — CID 3304735

IUPACbutyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIInChI=1S/C22H24N2O3/c1-4-5-12-27-22(25)16-6-8-17(9-7-16)24-21-13-15(2)23-20-11-10-18(26-3)14-19(20)21/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyYHXCXRGIXGMGEO-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.25
Rot. Bonds7

About butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate

butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate (PubChem CID 3304735) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate
PubChem CID3304735
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namebutyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIInChI=1S/C22H24N2O3/c1-4-5-12-27-22(25)16-6-8-17(9-7-16)24-21-13-15(2)23-20-11-10-18(26-3)14-19(20)21/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyYHXCXRGIXGMGEO-UHFFFAOYSA-N
XLogP5.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methoxy-9H-carbazole-3-carboxylate
CID 14804151
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
Ethyl 6-methoxy-2-methylquinoline-3-carboxylate
CID 618636
Ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
CID 1272562
R214127
CID 10470232
6-Methoxy-2-methylquinoline-3-carboxamide
CID 612228
N-(4-ethoxyphenyl)-2-methoxyquinoline-4-carboxamide
CID 705265
2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate
CID 95721
6-Methoxy-2-phenyl-4-quinolinecarboxylic acid
CID 237402
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
Ethyl 4-amino-6-methoxyquinoline-3-carboxylate
CID 16644472

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate?
The IUPAC name of butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate (CID 3304735) is butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate.
What is the SMILES notation for butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate?
The canonical SMILES for butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate is CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1.
What is the InChIKey of butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate?
The InChIKey is YHXCXRGIXGMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-5-12-27-22(25)16-6-8-17(9-7-16)24-21-13-15(2)23-20-11-10-18(26-3)14-19(20)21/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24).
What are the key properties of butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate?
butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate has a molecular weight of 364.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 3304735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).