N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide

C22H18BrN3OS — CID 18729972

IUPACN-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3ccsc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C22H18BrN3OS/c23-17-5-6-20-18(9-17)19(10-21(26-20)16-7-8-28-13-16)22(27)25-12-15-3-1-14(11-24)2-4-15/h1-10,13H,11-12,24H2,(H,25,27)
InChIKeyRCWOBCYLURUGTA-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.11
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide (PubChem CID 18729972) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
PubChem CID18729972
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3ccsc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C22H18BrN3OS/c23-17-5-6-20-18(9-17)19(10-21(26-20)16-7-8-28-13-16)22(27)25-12-15-3-1-14(11-24)2-4-15/h1-10,13H,11-12,24H2,(H,25,27)
InChIKeyRCWOBCYLURUGTA-UHFFFAOYSA-N
XLogP5.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-(4-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1023165
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729975
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide
CID 18729915
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)quinoline-4-carboxamide
CID 18729956
N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide
CID 18729967
N-[[4-(aminomethyl)phenyl]methyl]-6-iodo-2-quinolin-3-ylquinoline-4-carboxamide
CID 18729976
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide
CID 161116274
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane
CID 157400331
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide
CID 18729899
2-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]ethyl-dimethylazanium
CID 7472552

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide (CID 18729972) is N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide is NCc1ccc(CNC(=O)c2cc(-c3ccsc3)nc3ccc(Br)cc23)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide?
The InChIKey is RCWOBCYLURUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c23-17-5-6-20-18(9-17)19(10-21(26-20)16-7-8-28-13-16)22(27)25-12-15-3-1-14(11-24)2-4-15/h1-10,13H,11-12,24H2,(H,25,27).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide has a molecular weight of 452.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 18729972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).