2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile

C13H20N4 — CID 55114467

IUPAC2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCCn1ccnc1
InChIInChI=1S/C13H20N4/c14-10-12-4-2-1-3-5-13(12)16-7-9-17-8-6-15-11-17/h6,8,11-13,16H,1-5,7,9H2
InChIKeyFKAKIDWNNNNBFB-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.95
Rot. Bonds4

About 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile

2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile (PubChem CID 55114467) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile
PubChem CID55114467
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCCn1ccnc1
InChIInChI=1S/C13H20N4/c14-10-12-4-2-1-3-5-13(12)16-7-9-17-8-6-15-11-17/h6,8,11-13,16H,1-5,7,9H2
InChIKeyFKAKIDWNNNNBFB-UHFFFAOYSA-N
XLogP1.95
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile (CID 55114467) is 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1NCCn1ccnc1.
What is the InChIKey of 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile?
The InChIKey is FKAKIDWNNNNBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c14-10-12-4-2-1-3-5-13(12)16-7-9-17-8-6-15-11-17/h6,8,11-13,16H,1-5,7,9H2.
What are the key properties of 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile?
2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 55114467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).