2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide

C21H24BrN3O2 — CID 55794081

IUPAC2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCCCn2c(C)nc3ccccc32)c(Br)c1
InChIInChI=1S/C21H24BrN3O2/c1-14-9-10-20(17(22)13-14)27-15(2)21(26)23-11-6-12-25-16(3)24-18-7-4-5-8-19(18)25/h4-5,7-10,13,15H,6,11-12H2,1-3H3,(H,23,26)
InChIKeyAXYVVKKFGHIHHU-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.39
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide

2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide (PubChem CID 55794081) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
PubChem CID55794081
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCCCn2c(C)nc3ccccc32)c(Br)c1
InChIInChI=1S/C21H24BrN3O2/c1-14-9-10-20(17(22)13-14)27-15(2)21(26)23-11-6-12-25-16(3)24-18-7-4-5-8-19(18)25/h4-5,7-10,13,15H,6,11-12H2,1-3H3,(H,23,26)
InChIKeyAXYVVKKFGHIHHU-UHFFFAOYSA-N
XLogP4.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648
3-bromo-2-hydroxy-5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 51122866
N-[3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propylamino]-1-oxopentan-2-yl]benzamide
CID 55340414
2-(3-tert-butylphenoxy)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 55775677
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 47055671
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47082344
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-(2-methylpropanoylamino)benzamide
CID 55628913
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide
CID 112767822
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide (CID 55794081) is 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide is Cc1ccc(OC(C)C(=O)NCCCn2c(C)nc3ccccc32)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide?
The InChIKey is AXYVVKKFGHIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-14-9-10-20(17(22)13-14)27-15(2)21(26)23-11-6-12-25-16(3)24-18-7-4-5-8-19(18)25/h4-5,7-10,13,15H,6,11-12H2,1-3H3,(H,23,26).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide?
2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide has a molecular weight of 430.35 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide is sourced from PubChem (CID 55794081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).