2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate

C13H23N3O2 — CID 139230573

IUPAC2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate
SMILESCCCCCCNc1ncc(CCOC(C)=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-3-4-5-6-8-14-13-15-10-12(16-13)7-9-18-11(2)17/h10H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyNUFFDUULJHQGDZ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.51
Rot. Bonds9

About 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate

2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate (PubChem CID 139230573) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate
PubChem CID139230573
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate
SMILESCCCCCCNc1ncc(CCOC(C)=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-3-4-5-6-8-14-13-15-10-12(16-13)7-9-18-11(2)17/h10H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyNUFFDUULJHQGDZ-UHFFFAOYSA-N
XLogP2.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate?
The IUPAC name of 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate (CID 139230573) is 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate.
What is the SMILES notation for 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate?
The canonical SMILES for 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate is CCCCCCNc1ncc(CCOC(C)=O)[nH]1.
What is the InChIKey of 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate?
The InChIKey is NUFFDUULJHQGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-4-5-6-8-14-13-15-10-12(16-13)7-9-18-11(2)17/h10H,3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate?
2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate has a molecular weight of 253.35 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate is sourced from PubChem (CID 139230573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).