ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate

C11H19N3O2 — CID 68604330

IUPACethyl 4-(pentylamino)-1H-imidazole-5-carboxylate
SMILESCCCCCNc1nc[nH]c1C(=O)OCC
InChIInChI=1S/C11H19N3O2/c1-3-5-6-7-12-10-9(13-8-14-10)11(15)16-4-2/h8,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyPSCQCWYHUQROTB-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.19
Rot. Bonds7

About ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate

ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate (PubChem CID 68604330) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pentylamino)-1H-imidazole-5-carboxylate
PubChem CID68604330
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 4-(pentylamino)-1H-imidazole-5-carboxylate
SMILESCCCCCNc1nc[nH]c1C(=O)OCC
InChIInChI=1S/C11H19N3O2/c1-3-5-6-7-12-10-9(13-8-14-10)11(15)16-4-2/h8,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyPSCQCWYHUQROTB-UHFFFAOYSA-N
XLogP2.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.19
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-(pentylamino)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate (CID 68604330) is ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate is CCCCCNc1nc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate?
The InChIKey is PSCQCWYHUQROTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-5-6-7-12-10-9(13-8-14-10)11(15)16-4-2/h8,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate?
ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 68604330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).