2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide

C22H21BrN4O — CID 44754481

IUPAC2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
SMILESCc1ccc2cc(C#N)c(NCCCNC(=O)c3ccccc3Br)nc2c1C
InChIInChI=1S/C22H21BrN4O/c1-14-8-9-16-12-17(13-24)21(27-20(16)15(14)2)25-10-5-11-26-22(28)18-6-3-4-7-19(18)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNNMPVHXVGHIIIW-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.72
Rot. Bonds6

About 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide

2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide (PubChem CID 44754481) has the molecular formula C22H21BrN4O and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
PubChem CID44754481
Molecular FormulaC22H21BrN4O
Molecular Weight437.34 g/mol
Exact Mass436.09
IUPAC Name2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
SMILESCc1ccc2cc(C#N)c(NCCCNC(=O)c3ccccc3Br)nc2c1C
InChIInChI=1S/C22H21BrN4O/c1-14-8-9-16-12-17(13-24)21(27-20(16)15(14)2)25-10-5-11-26-22(28)18-6-3-4-7-19(18)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNNMPVHXVGHIIIW-UHFFFAOYSA-N
XLogP4.72
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.72
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

2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
CID 44754479
N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
2-bromo-N-[3-(2,4,6-trimethylanilino)propyl]benzamide
CID 11047025
2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
CID 133295594
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 3513318
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
2-bromo-N-(4-bromopentyl)benzamide
CID 106131142
2-cyano-N-[6-[(2-cyanobenzoyl)amino]hexyl]benzamide
CID 19777006
1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43815057

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide?
The IUPAC name of 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide (CID 44754481) is 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide is Cc1ccc2cc(C#N)c(NCCCNC(=O)c3ccccc3Br)nc2c1C.
What is the InChIKey of 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide?
The InChIKey is NNMPVHXVGHIIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O/c1-14-8-9-16-12-17(13-24)21(27-20(16)15(14)2)25-10-5-11-26-22(28)18-6-3-4-7-19(18)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide?
2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide has a molecular weight of 437.34 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 44754481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).