2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline

C18H25N5 — CID 67414276

IUPAC2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C(=NN1CCCCCC1)n1ccnc1
InChIInChI=1S/C18H25N5/c1-21(2)17-10-6-5-9-16(17)18(22-14-11-19-15-22)20-23-12-7-3-4-8-13-23/h5-6,9-11,14-15H,3-4,7-8,12-13H2,1-2H3
InChIKeyFHWGLTWQNBQYOI-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.04
Rot. Bonds3

About 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline

2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline (PubChem CID 67414276) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline
PubChem CID67414276
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C(=NN1CCCCCC1)n1ccnc1
InChIInChI=1S/C18H25N5/c1-21(2)17-10-6-5-9-16(17)18(22-14-11-19-15-22)20-23-12-7-3-4-8-13-23/h5-6,9-11,14-15H,3-4,7-8,12-13H2,1-2H3
InChIKeyFHWGLTWQNBQYOI-UHFFFAOYSA-N
XLogP3.04
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline?
The IUPAC name of 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline (CID 67414276) is 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline is CN(C)c1ccccc1C(=NN1CCCCCC1)n1ccnc1.
What is the InChIKey of 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline?
The InChIKey is FHWGLTWQNBQYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-21(2)17-10-6-5-9-16(17)18(22-14-11-19-15-22)20-23-12-7-3-4-8-13-23/h5-6,9-11,14-15H,3-4,7-8,12-13H2,1-2H3.
What are the key properties of 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline?
2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline has a molecular weight of 311.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(azepan-1-yl)-C-imidazol-1-ylcarbonimidoyl]-N,N-dimethylaniline is sourced from PubChem (CID 67414276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).