6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid

C13H17N5O2 — CID 154374356

IUPAC6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid
SMILESN#CN(CCCCCC(=O)O)/C(N)=N/c1ccncc1
InChIInChI=1S/C13H17N5O2/c14-10-18(9-3-1-2-4-12(19)20)13(15)17-11-5-7-16-8-6-11/h5-8H,1-4,9H2,(H,19,20)(H2,15,16,17)
InChIKeyAOKJEIFVDCHJHH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.46
Rot. Bonds7

About 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid

6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid (PubChem CID 154374356) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid
PubChem CID154374356
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid
SMILESN#CN(CCCCCC(=O)O)/C(N)=N/c1ccncc1
InChIInChI=1S/C13H17N5O2/c14-10-18(9-3-1-2-4-12(19)20)13(15)17-11-5-7-16-8-6-11/h5-8H,1-4,9H2,(H,19,20)(H2,15,16,17)
InChIKeyAOKJEIFVDCHJHH-UHFFFAOYSA-N
XLogP1.46
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine
CID 54410768
N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide
CID 54130556
1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine
CID 87118830
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511
6-pyridin-4-ylhexanoic acid
CID 12904562
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
2-cyano-1-(5-phenoxypentyl)-1-pyridin-4-ylguanidine
CID 91051497
1-[6-(4-chlorophenoxy)hexyl]-1-ethyl-2-pyridin-4-ylguanidine
CID 70297142
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
octanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
CID 139176949
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
8-(pyridin-4-ylmethylamino)octanoic acid
CID 102039807

Frequently Asked Questions

What is the IUPAC name of 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid?
The IUPAC name of 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid (CID 154374356) is 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid?
The canonical SMILES for 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid is N#CN(CCCCCC(=O)O)/C(N)=N/c1ccncc1.
What is the InChIKey of 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid?
The InChIKey is AOKJEIFVDCHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c14-10-18(9-3-1-2-4-12(19)20)13(15)17-11-5-7-16-8-6-11/h5-8H,1-4,9H2,(H,19,20)(H2,15,16,17).
What are the key properties of 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid?
6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]hexanoic acid is sourced from PubChem (CID 154374356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).