ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate

C15H27N3O2 — CID 139230575

IUPACethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate
SMILESCCCCCCc1cnc(NCCCC(=O)OCC)[nH]1
InChIInChI=1S/C15H27N3O2/c1-3-5-6-7-9-13-12-17-15(18-13)16-11-8-10-14(19)20-4-2/h12H,3-11H2,1-2H3,(H2,16,17,18)
InChIKeySONMDKSBKSSTLH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.29
Rot. Bonds11

About ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate

ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate (PubChem CID 139230575) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate
PubChem CID139230575
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate
SMILESCCCCCCc1cnc(NCCCC(=O)OCC)[nH]1
InChIInChI=1S/C15H27N3O2/c1-3-5-6-7-9-13-12-17-15(18-13)16-11-8-10-14(19)20-4-2/h12H,3-11H2,1-2H3,(H2,16,17,18)
InChIKeySONMDKSBKSSTLH-UHFFFAOYSA-N
XLogP3.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.29
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 ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate (CID 139230575) is ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate is CCCCCCc1cnc(NCCCC(=O)OCC)[nH]1.
What is the InChIKey of ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate?
The InChIKey is SONMDKSBKSSTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-5-6-7-9-13-12-17-15(18-13)16-11-8-10-14(19)20-4-2/h12H,3-11H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate?
ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate has a molecular weight of 281.40 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-hexyl-1H-imidazol-2-yl)amino]butanoate is sourced from PubChem (CID 139230575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).