2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine

C13H19N5 — CID 59981719

IUPAC2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine
SMILES[C-]#[N+]N/C(=N\C(C)C(C)(C)C)Nc1ccncc1
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)16-12(18-14-5)17-11-6-8-15-9-7-11/h6-10H,1-4H3,(H2,15,16,17,18)
InChIKeyVAYAOCWSSNGLAM-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.71
Rot. Bonds2

About 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine

2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine (PubChem CID 59981719) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine
PubChem CID59981719
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine
SMILES[C-]#[N+]N/C(=N\C(C)C(C)(C)C)Nc1ccncc1
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)16-12(18-14-5)17-11-6-8-15-9-7-11/h6-10H,1-4H3,(H2,15,16,17,18)
InChIKeyVAYAOCWSSNGLAM-UHFFFAOYSA-N
XLogP2.71
TPSA53.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
CID 76964023
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568
1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine
CID 88883371
(2R)-2-amino-N-pyridin-4-ylpropanamide
CID 78972247
(2S)-2-hydroxy-N-pyridin-4-ylpropanamide
CID 130695584
(E)-4-methyl-N-pyridin-4-ylpent-2-enamide
CID 21135733
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956
2-amino-N-(4-pyridin-4-ylphenyl)propanamide
CID 110460098
3,3-dimethyl-2-N-pyridin-4-ylbutane-1,2-diamine
CID 126974215
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
(2S)-2-(methylamino)-N-pyridin-4-ylpropanamide
CID 59361167
2-cyano-3-methyl-N-pyridin-4-ylbutanamide
CID 55206630

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine (CID 59981719) is 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine is [C-]#[N+]N/C(=N\C(C)C(C)(C)C)Nc1ccncc1.
What is the InChIKey of 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine?
The InChIKey is VAYAOCWSSNGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-10(13(2,3)4)16-12(18-14-5)17-11-6-8-15-9-7-11/h6-10H,1-4H3,(H2,15,16,17,18).
What are the key properties of 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine?
2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine has a molecular weight of 245.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-yl)-1-isocyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 59981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).