butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate

C28H28N2O2 — CID 67912201

IUPACbutyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1ccc(CNc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C28H28N2O2/c1-3-4-17-32-28(31)24-10-6-5-9-23(24)22-15-13-21(14-16-22)19-29-27-18-20(2)30-26-12-8-7-11-25(26)27/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30)
InChIKeyRVAQWYUBZAUJQT-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.78
Rot. Bonds8

About butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate

butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate (PubChem CID 67912201) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
PubChem CID67912201
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Namebutyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1ccc(CNc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C28H28N2O2/c1-3-4-17-32-28(31)24-10-6-5-9-23(24)22-15-13-21(14-16-22)19-29-27-18-20(2)30-26-12-8-7-11-25(26)27/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30)
InChIKeyRVAQWYUBZAUJQT-UHFFFAOYSA-N
XLogP6.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-methylquinolin-4-amine
CID 106900074
4-[[4-(2-carboxyphenyl)phenyl]methylamino]-2-methylquinoline-6-carboxylic acid
CID 54071769
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
N-(3-butoxypropyl)-2-methylquinolin-4-amine
CID 112810282
2-[2-[(2-methylquinolin-4-yl)amino]ethoxy]acetamide
CID 106239415
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
CID 19779310
2-methyl-4-[(4-methylphenyl)methylamino]quinoline-8-carboxamide
CID 122185951
butyl 2-(benzylcarbamoyl)benzoate
CID 2306166

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate?
The IUPAC name of butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate (CID 67912201) is butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate?
The canonical SMILES for butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate is CCCCOC(=O)c1ccccc1-c1ccc(CNc2cc(C)nc3ccccc23)cc1.
What is the InChIKey of butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate?
The InChIKey is RVAQWYUBZAUJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-3-4-17-32-28(31)24-10-6-5-9-23(24)22-15-13-21(14-16-22)19-29-27-18-20(2)30-26-12-8-7-11-25(26)27/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30).
What are the key properties of butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate?
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate has a molecular weight of 424.54 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 67912201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).