ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide

C18H27IN4O2 — CID 86756600

IUPACethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide
SMILESCCOC(=O)CCCn1c(NC2CCNCC2)nc2ccccc21.I
InChIInChI=1S/C18H26N4O2.HI/c1-2-24-17(23)8-5-13-22-16-7-4-3-6-15(16)21-18(22)20-14-9-11-19-12-10-14;/h3-4,6-7,14,19H,2,5,8-13H2,1H3,(H,20,21);1H
InChIKeyAVIGENDCEAYLLF-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.16
Rot. Bonds7

About ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide

ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide (PubChem CID 86756600) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide
PubChem CID86756600
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Nameethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide
SMILESCCOC(=O)CCCn1c(NC2CCNCC2)nc2ccccc21.I
InChIInChI=1S/C18H26N4O2.HI/c1-2-24-17(23)8-5-13-22-16-7-4-3-6-15(16)21-18(22)20-14-9-11-19-12-10-14;/h3-4,6-7,14,19H,2,5,8-13H2,1H3,(H,20,21);1H
InChIKeyAVIGENDCEAYLLF-UHFFFAOYSA-N
XLogP3.16
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide (CID 86756600) is ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide is CCOC(=O)CCCn1c(NC2CCNCC2)nc2ccccc21.I.
What is the InChIKey of ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide?
The InChIKey is AVIGENDCEAYLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-2-24-17(23)8-5-13-22-16-7-4-3-6-15(16)21-18(22)20-14-9-11-19-12-10-14;/h3-4,6-7,14,19H,2,5,8-13H2,1H3,(H,20,21);1H.
What are the key properties of ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide?
ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide is sourced from PubChem (CID 86756600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).