ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide

C9H14N4 — CID 54120032

IUPACethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide
SMILESCCN(C#N)CCn1ccnc1C
InChIInChI=1S/C9H14N4/c1-3-12(8-10)6-7-13-5-4-11-9(13)2/h4-5H,3,6-7H2,1-2H3
InChIKeyNNALBKIZAULTFX-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.99
Rot. Bonds4

About ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide

ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide (PubChem CID 54120032) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide.

Molecular Properties

Compound Nameethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide
PubChem CID54120032
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Nameethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide
SMILESCCN(C#N)CCn1ccnc1C
InChIInChI=1S/C9H14N4/c1-3-12(8-10)6-7-13-5-4-11-9(13)2/h4-5H,3,6-7H2,1-2H3
InChIKeyNNALBKIZAULTFX-UHFFFAOYSA-N
XLogP0.99
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide?
The IUPAC name of ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide (CID 54120032) is ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide.
What is the SMILES notation for ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide?
The canonical SMILES for ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide is CCN(C#N)CCn1ccnc1C.
What is the InChIKey of ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide?
The InChIKey is NNALBKIZAULTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-3-12(8-10)6-7-13-5-4-11-9(13)2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide?
ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide has a molecular weight of 178.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(2-methylimidazol-1-yl)ethyl]cyanamide is sourced from PubChem (CID 54120032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).