1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine

C20H24N10 — CID 54410768

IUPAC1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine
SMILESN#CN(CCCCCCN(C#N)/C(N)=N/c1cccnc1)/C(N)=N/c1cccnc1
InChIInChI=1S/C20H24N10/c21-15-29(19(23)27-17-7-5-9-25-13-17)11-3-1-2-4-12-30(16-22)20(24)28-18-8-6-10-26-14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,27)(H2,24,28)
InChIKeyVTYKNTFBQSVIEG-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.20
Rot. Bonds9

About 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine

1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine (PubChem CID 54410768) has the molecular formula C20H24N10 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine
PubChem CID54410768
Molecular FormulaC20H24N10
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC Name1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine
SMILESN#CN(CCCCCCN(C#N)/C(N)=N/c1cccnc1)/C(N)=N/c1cccnc1
InChIInChI=1S/C20H24N10/c21-15-29(19(23)27-17-7-5-9-25-13-17)11-3-1-2-4-12-30(16-22)20(24)28-18-8-6-10-26-14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,27)(H2,24,28)
InChIKeyVTYKNTFBQSVIEG-UHFFFAOYSA-N
XLogP2.20
TPSA156.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine
CID 22027391
N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide
CID 54130556
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
2-cyano-1-(5-phenoxypentyl)-1-pyridin-4-ylguanidine
CID 91051497
N-cyano-N'-pyridin-3-ylpiperidine-1-carboximidamide
CID 3050756
methyl(2-pyridin-3-ylethyl)cyanamide
CID 117043571
methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate
CID 146277081
(E)-4,4,4-trifluoro-3-pyridin-3-yliminobut-1-ene-1,2-diamine
CID 169213347
N'-pyridin-3-ylmethanimidamide
CID 55290401
8-pyridin-3-yloctan-1-ol
CID 11830623
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
CID 151654116
[methyl-(pyridin-3-yldiazenyl)amino]methanol
CID 13099386

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine (CID 54410768) is 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine is N#CN(CCCCCCN(C#N)/C(N)=N/c1cccnc1)/C(N)=N/c1cccnc1.
What is the InChIKey of 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine?
The InChIKey is VTYKNTFBQSVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N10/c21-15-29(19(23)27-17-7-5-9-25-13-17)11-3-1-2-4-12-30(16-22)20(24)28-18-8-6-10-26-14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,27)(H2,24,28).
What are the key properties of 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine?
1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine has a molecular weight of 404.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine is sourced from PubChem (CID 54410768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).