N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide

C21H18BrN5O4 — CID 167954328

IUPACN-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide
SMILESCc1cc(Br)cc2[nH]c(NC(=O)C(CCC(N)=O)N3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C21H18BrN5O4/c1-10-8-11(22)9-14-17(10)25-21(24-14)26-18(29)15(6-7-16(23)28)27-19(30)12-4-2-3-5-13(12)20(27)31/h2-5,8-9,15H,6-7H2,1H3,(H2,23,28)(H2,24,25,26,29)
InChIKeyLMUILFBFQJFERW-UHFFFAOYSA-N
MW484.31 g/mol
LogP2.50
Rot. Bonds6

About N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide

N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide (PubChem CID 167954328) has the molecular formula C21H18BrN5O4 and a molecular weight of 484.31 g/mol. Its IUPAC name is N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide.

Molecular Properties

Compound NameN-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide
PubChem CID167954328
Molecular FormulaC21H18BrN5O4
Molecular Weight484.31 g/mol
Exact Mass483.05
IUPAC NameN-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide
SMILESCc1cc(Br)cc2[nH]c(NC(=O)C(CCC(N)=O)N3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C21H18BrN5O4/c1-10-8-11(22)9-14-17(10)25-21(24-14)26-18(29)15(6-7-16(23)28)27-19(30)12-4-2-3-5-13(12)20(27)31/h2-5,8-9,15H,6-7H2,1H3,(H2,23,28)(H2,24,25,26,29)
InChIKeyLMUILFBFQJFERW-UHFFFAOYSA-N
XLogP2.50
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(1H-indol-5-yl)pentanediamide
CID 154862194
(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2596424
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
6-bromo-2-(2-chlorophenyl)-4-methyl-1H-benzimidazole
CID 104574445
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
6-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-5-oxoheptanoic acid;methane
CID 158816585
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
CID 2902635
5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid
CID 21250930
1-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutan-2-amine
CID 113428425
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
The IUPAC name of N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide (CID 167954328) is N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide.
What is the SMILES notation for N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
The canonical SMILES for N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide is Cc1cc(Br)cc2[nH]c(NC(=O)C(CCC(N)=O)N3C(=O)c4ccccc4C3=O)nc12.
What is the InChIKey of N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
The InChIKey is LMUILFBFQJFERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O4/c1-10-8-11(22)9-14-17(10)25-21(24-14)26-18(29)15(6-7-16(23)28)27-19(30)12-4-2-3-5-13(12)20(27)31/h2-5,8-9,15H,6-7H2,1H3,(H2,23,28)(H2,24,25,26,29).
What are the key properties of N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide has a molecular weight of 484.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)pentanediamide is sourced from PubChem (CID 167954328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).