4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide

C20H19BrClN3O — CID 42743599

IUPAC4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
SMILESO=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrClN3O/c21-15-5-3-14(4-6-15)20(26)25-11-2-1-10-23-18-9-12-24-19-13-16(22)7-8-17(18)19/h3-9,12-13H,1-2,10-11H2,(H,23,24)(H,25,26)
InChIKeyRGEOMGDZALAFGG-UHFFFAOYSA-N
MW432.75 g/mol
LogP5.27
Rot. Bonds7

About 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide

4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide (PubChem CID 42743599) has the molecular formula C20H19BrClN3O and a molecular weight of 432.75 g/mol. Its IUPAC name is 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
PubChem CID42743599
Molecular FormulaC20H19BrClN3O
Molecular Weight432.75 g/mol
Exact Mass431.04
IUPAC Name4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
SMILESO=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrClN3O/c21-15-5-3-14(4-6-15)20(26)25-11-2-1-10-23-18-9-12-24-19-13-16(22)7-8-17(18)19/h3-9,12-13H,1-2,10-11H2,(H,23,24)(H,25,26)
InChIKeyRGEOMGDZALAFGG-UHFFFAOYSA-N
XLogP5.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
4-acetamido-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzamide
CID 67991877
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
N-[2-[bis[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]benzamide
CID 42707271
N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100778803
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
CID 100792995
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 44544026
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide (CID 42743599) is 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide is O=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide?
The InChIKey is RGEOMGDZALAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O/c21-15-5-3-14(4-6-15)20(26)25-11-2-1-10-23-18-9-12-24-19-13-16(22)7-8-17(18)19/h3-9,12-13H,1-2,10-11H2,(H,23,24)(H,25,26).
What are the key properties of 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide?
4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide has a molecular weight of 432.75 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide is sourced from PubChem (CID 42743599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).