1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine

C9H16N8 — CID 88788346

IUPAC1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NC(C)(NC)c1cnc(N)[nH]1
InChIInChI=1S/C9H16N8/c1-9(13-3,6-4-14-7(11)16-6)17-8(12-2)15-5-10/h4,13H,1-3H3,(H3,11,14,16)(H2,12,15,17)
InChIKeyBPBIILAJUQFRGZ-UHFFFAOYSA-N
MW236.28 g/mol
LogP-0.97
Rot. Bonds3

About 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine

1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine (PubChem CID 88788346) has the molecular formula C9H16N8 and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine
PubChem CID88788346
Molecular FormulaC9H16N8
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NC(C)(NC)c1cnc(N)[nH]1
InChIInChI=1S/C9H16N8/c1-9(13-3,6-4-14-7(11)16-6)17-8(12-2)15-5-10/h4,13H,1-3H3,(H3,11,14,16)(H2,12,15,17)
InChIKeyBPBIILAJUQFRGZ-UHFFFAOYSA-N
XLogP-0.97
TPSA126.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine (CID 88788346) is 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NC(C)(NC)c1cnc(N)[nH]1.
What is the InChIKey of 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine?
The InChIKey is BPBIILAJUQFRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N8/c1-9(13-3,6-4-14-7(11)16-6)17-8(12-2)15-5-10/h4,13H,1-3H3,(H3,11,14,16)(H2,12,15,17).
What are the key properties of 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine?
1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine has a molecular weight of 236.28 g/mol, XLogP of -0.97, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-1H-imidazol-5-yl)-1-(methylamino)ethyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 88788346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).