N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate

C13H19N5O2 — CID 3056295

IUPACN-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate
SMILESCC(=O)N(/C(=N/c1cccnc1)NC#N)C(C)(C)C.O
InChIInChI=1S/C13H17N5O.H2O/c1-10(19)18(13(2,3)4)12(16-9-14)17-11-6-5-7-15-8-11;/h5-8H,1-4H3,(H,16,17);1H2
InChIKeySCQHZIIYUMJRRK-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.96
Rot. Bonds1

About N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate

N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate (PubChem CID 3056295) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate.

Molecular Properties

Compound NameN-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate
PubChem CID3056295
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC NameN-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate
SMILESCC(=O)N(/C(=N/c1cccnc1)NC#N)C(C)(C)C.O
InChIInChI=1S/C13H17N5O.H2O/c1-10(19)18(13(2,3)4)12(16-9-14)17-11-6-5-7-15-8-11;/h5-8H,1-4H3,(H,16,17);1H2
InChIKeySCQHZIIYUMJRRK-UHFFFAOYSA-N
XLogP0.96
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate?
The IUPAC name of N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate (CID 3056295) is N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate.
What is the SMILES notation for N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate?
The canonical SMILES for N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate is CC(=O)N(/C(=N/c1cccnc1)NC#N)C(C)(C)C.O.
What is the InChIKey of N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate?
The InChIKey is SCQHZIIYUMJRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O.H2O/c1-10(19)18(13(2,3)4)12(16-9-14)17-11-6-5-7-15-8-11;/h5-8H,1-4H3,(H,16,17);1H2.
What are the key properties of N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate?
N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate has a molecular weight of 277.33 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(N-cyano-N'-pyridin-3-ylcarbamimidoyl)acetamide;hydrate is sourced from PubChem (CID 3056295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).