1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine

C13H19N5 — CID 3042788

IUPAC1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
SMILESCCCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C13H19N5/c1-4-7-13(2,3)18-12(16-10-14)17-11-6-5-8-15-9-11/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18)
InChIKeyUYUQONVPLCYBAX-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.50
Rot. Bonds4

About 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine

1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine (PubChem CID 3042788) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
PubChem CID3042788
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
SMILESCCCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C13H19N5/c1-4-7-13(2,3)18-12(16-10-14)17-11-6-5-8-15-9-11/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18)
InChIKeyUYUQONVPLCYBAX-UHFFFAOYSA-N
XLogP2.50
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568
1-cyano-2-(furan-2-yl)-3-pyridin-3-ylguanidine
CID 21152599
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine
CID 54363240
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
2-(pyridin-3-ylamino)acetonitrile
CID 24972763
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide
CID 173218707

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine (CID 3042788) is 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine is CCCC(C)(C)/N=C(\NC#N)Nc1cccnc1.
What is the InChIKey of 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine?
The InChIKey is UYUQONVPLCYBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-4-7-13(2,3)18-12(16-10-14)17-11-6-5-8-15-9-11/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine?
1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine has a molecular weight of 245.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine is sourced from PubChem (CID 3042788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).