[1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide

C16H21N5O — CID 18340102

IUPAC[1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide
SMILESCCN(CCCN1C(=O)CN=C1NC#N)Cc1ccccc1
InChIInChI=1S/C16H21N5O/c1-2-20(12-14-7-4-3-5-8-14)9-6-10-21-15(22)11-18-16(21)19-13-17/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19)
InChIKeyJSSYDUIMMXQYKW-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.17
Rot. Bonds7

About [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide

[1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide (PubChem CID 18340102) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide
PubChem CID18340102
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide
SMILESCCN(CCCN1C(=O)CN=C1NC#N)Cc1ccccc1
InChIInChI=1S/C16H21N5O/c1-2-20(12-14-7-4-3-5-8-14)9-6-10-21-15(22)11-18-16(21)19-13-17/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19)
InChIKeyJSSYDUIMMXQYKW-UHFFFAOYSA-N
XLogP1.17
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide?
The IUPAC name of [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide (CID 18340102) is [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide.
What is the SMILES notation for [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide?
The canonical SMILES for [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide is CCN(CCCN1C(=O)CN=C1NC#N)Cc1ccccc1.
What is the InChIKey of [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide?
The InChIKey is JSSYDUIMMXQYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-20(12-14-7-4-3-5-8-14)9-6-10-21-15(22)11-18-16(21)19-13-17/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19).
What are the key properties of [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide?
[1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide has a molecular weight of 299.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[benzyl(ethyl)amino]propyl]-5-oxo-4H-imidazol-2-yl]cyanamide is sourced from PubChem (CID 18340102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).