3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide

C21H22BrN3O2 — CID 171446114

IUPAC3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)c(Br)c1
InChIInChI=1S/C21H22BrN3O2/c1-25(2)10-4-9-24-21(27)15-6-7-17(18(22)12-15)16-11-14-5-3-8-23-20(14)19(26)13-16/h3,5-8,11-13,26H,4,9-10H2,1-2H3,(H,24,27)
InChIKeyMBWKBTJGKVFJEX-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.05
Rot. Bonds6

About 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide

3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide (PubChem CID 171446114) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide
PubChem CID171446114
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)c(Br)c1
InChIInChI=1S/C21H22BrN3O2/c1-25(2)10-4-9-24-21(27)15-6-7-17(18(22)12-15)16-11-14-5-3-8-23-20(14)19(26)13-16/h3,5-8,11-13,26H,4,9-10H2,1-2H3,(H,24,27)
InChIKeyMBWKBTJGKVFJEX-UHFFFAOYSA-N
XLogP4.05
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2,6-difluoro-4-(8-hydroxyquinolin-6-yl)benzamide
CID 171446140
N-[3-(dimethylamino)propyl]-5-(8-hydroxyquinolin-6-yl)thiophene-2-carboxamide
CID 171446127
4-(8-hydroxyquinolin-6-yl)-3-methoxy-N-(3-phenylpropyl)benzamide
CID 176554954
2-[2-(8-hydroxyquinolin-6-yl)-5-(3-phenylpropylcarbamoyl)phenoxy]acetic acid
CID 176554971
3-(8-hydroxyquinolin-6-yl)-4-(2-methylpropoxy)-N-(3-phenylpropyl)benzamide
CID 176554938
4-(2-amino-8-hydroxyquinolin-6-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 171446242
5-(dimethylamino)-1-[4-(8-hydroxyquinolin-6-yl)phenyl]pentan-1-one;N-[3-(4-methylpiperazin-1-yl)propyl]-3-(8-methylquinolin-6-yl)benzamide;3-(8-methylquinolin-6-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 161233432
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 103755357
N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide
CID 171446078
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109167778
N-[3-(dimethylamino)propyl]-4-(8-hydroxy-3-oxo-4H-quinoxalin-6-yl)benzamide
CID 171446218
N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide?
The IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide (CID 171446114) is 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide.
What is the SMILES notation for 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide?
The canonical SMILES for 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide is CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide?
The InChIKey is MBWKBTJGKVFJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-25(2)10-4-9-24-21(27)15-6-7-17(18(22)12-15)16-11-14-5-3-8-23-20(14)19(26)13-16/h3,5-8,11-13,26H,4,9-10H2,1-2H3,(H,24,27).
What are the key properties of 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide?
3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide has a molecular weight of 428.33 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide is sourced from PubChem (CID 171446114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).