bis[4-(benzylamino)quinolin-3-yl]methanone

C33H26N4O — CID 154508571

IUPACbis[4-(benzylamino)quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccccc2c1NCc1ccccc1)c1cnc2ccccc2c1NCc1ccccc1
InChIInChI=1S/C33H26N4O/c38-33(27-21-34-29-17-9-7-15-25(29)31(27)36-19-23-11-3-1-4-12-23)28-22-35-30-18-10-8-16-26(30)32(28)37-20-24-13-5-2-6-14-24/h1-18,21-22H,19-20H2,(H,34,36)(H,35,37)
InChIKeyJWUPBJROMWLMPX-UHFFFAOYSA-N
MW494.60 g/mol
LogP7.24
Rot. Bonds8

About bis[4-(benzylamino)quinolin-3-yl]methanone

bis[4-(benzylamino)quinolin-3-yl]methanone (PubChem CID 154508571) has the molecular formula C33H26N4O and a molecular weight of 494.60 g/mol. Its IUPAC name is bis[4-(benzylamino)quinolin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-(benzylamino)quinolin-3-yl]methanone
PubChem CID154508571
Molecular FormulaC33H26N4O
Molecular Weight494.60 g/mol
Exact Mass494.21
IUPAC Namebis[4-(benzylamino)quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccccc2c1NCc1ccccc1)c1cnc2ccccc2c1NCc1ccccc1
InChIInChI=1S/C33H26N4O/c38-33(27-21-34-29-17-9-7-15-25(29)31(27)36-19-23-11-3-1-4-12-23)28-22-35-30-18-10-8-16-26(30)32(28)37-20-24-13-5-2-6-14-24/h1-18,21-22H,19-20H2,(H,34,36)(H,35,37)
InChIKeyJWUPBJROMWLMPX-UHFFFAOYSA-N
XLogP7.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(thiophen-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61340797
[4-[(4-chlorophenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53001489
4-(2-chloroprop-2-enylamino)quinoline-3-carboxylic acid
CID 113464690
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
4-[(3-hydroxycyclobutyl)methylamino]quinoline-3-carboxylic acid
CID 66006604
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
4-(2-methoxyethylamino)quinoline-3-carboxylic acid
CID 61340793
7-(benzylamino)thieno[3,2-b]pyridine-6-carboxylic acid
CID 152718891
4-(6-hydroxyhexylamino)quinoline-3-carboxylic acid
CID 107853405
4-[3-(cyclopropylamino)propylamino]quinoline-3-carboxylic acid
CID 61404666
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
CID 174160363

Frequently Asked Questions

What is the IUPAC name of bis[4-(benzylamino)quinolin-3-yl]methanone?
The IUPAC name of bis[4-(benzylamino)quinolin-3-yl]methanone (CID 154508571) is bis[4-(benzylamino)quinolin-3-yl]methanone.
What is the SMILES notation for bis[4-(benzylamino)quinolin-3-yl]methanone?
The canonical SMILES for bis[4-(benzylamino)quinolin-3-yl]methanone is O=C(c1cnc2ccccc2c1NCc1ccccc1)c1cnc2ccccc2c1NCc1ccccc1.
What is the InChIKey of bis[4-(benzylamino)quinolin-3-yl]methanone?
The InChIKey is JWUPBJROMWLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O/c38-33(27-21-34-29-17-9-7-15-25(29)31(27)36-19-23-11-3-1-4-12-23)28-22-35-30-18-10-8-16-26(30)32(28)37-20-24-13-5-2-6-14-24/h1-18,21-22H,19-20H2,(H,34,36)(H,35,37).
What are the key properties of bis[4-(benzylamino)quinolin-3-yl]methanone?
bis[4-(benzylamino)quinolin-3-yl]methanone has a molecular weight of 494.60 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(benzylamino)quinolin-3-yl]methanone is sourced from PubChem (CID 154508571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).