5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide

C13H22BrN3O — CID 165459039

IUPAC5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide
SMILESCC(C)c1nccn1CCNC(=O)CCCCBr
InChIInChI=1S/C13H22BrN3O/c1-11(2)13-16-8-10-17(13)9-7-15-12(18)5-3-4-6-14/h8,10-11H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyCEMMQVBICYNKEG-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.69
Rot. Bonds8

About 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide

5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide (PubChem CID 165459039) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide
PubChem CID165459039
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide
SMILESCC(C)c1nccn1CCNC(=O)CCCCBr
InChIInChI=1S/C13H22BrN3O/c1-11(2)13-16-8-10-17(13)9-7-15-12(18)5-3-4-6-14/h8,10-11H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyCEMMQVBICYNKEG-UHFFFAOYSA-N
XLogP2.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-methyl-3-(2-propan-2-ylimidazol-1-yl)propan-1-amine
CID 61387413
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N',N'-diethyl-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]ethane-1,2-diamine
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7-amino-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]heptanamide
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N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
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1-(5-chloropentyl)-2-propan-2-ylimidazole
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2-(2-propan-2-ylimidazol-1-yl)acetohydrazide
CID 63579371
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide?
The IUPAC name of 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide (CID 165459039) is 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide?
The canonical SMILES for 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide is CC(C)c1nccn1CCNC(=O)CCCCBr.
What is the InChIKey of 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide?
The InChIKey is CEMMQVBICYNKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-11(2)13-16-8-10-17(13)9-7-15-12(18)5-3-4-6-14/h8,10-11H,3-7,9H2,1-2H3,(H,15,18).
What are the key properties of 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide?
5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide has a molecular weight of 316.24 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pentanamide is sourced from PubChem (CID 165459039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).