1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine

C17H25ClN6O — CID 140626203

IUPAC1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine
SMILESCC1(C)CCC(/N=C(\NC#N)Nc2cccc(Cl)n2)CC(C)(C)N1O
InChIInChI=1S/C17H25ClN6O/c1-16(2)9-8-12(10-17(3,4)24(16)25)21-15(20-11-19)23-14-7-5-6-13(18)22-14/h5-7,12,25H,8-10H2,1-4H3,(H2,20,21,22,23)
InChIKeyOIFICUHAIIFLFY-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.37
Rot. Bonds2

About 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine

1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine (PubChem CID 140626203) has the molecular formula C17H25ClN6O and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine
PubChem CID140626203
Molecular FormulaC17H25ClN6O
Molecular Weight364.88 g/mol
Exact Mass364.18
IUPAC Name1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine
SMILESCC1(C)CCC(/N=C(\NC#N)Nc2cccc(Cl)n2)CC(C)(C)N1O
InChIInChI=1S/C17H25ClN6O/c1-16(2)9-8-12(10-17(3,4)24(16)25)21-15(20-11-19)23-14-7-5-6-13(18)22-14/h5-7,12,25H,8-10H2,1-4H3,(H2,20,21,22,23)
InChIKeyOIFICUHAIIFLFY-UHFFFAOYSA-N
XLogP3.37
TPSA96.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine (CID 140626203) is 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine is CC1(C)CCC(/N=C(\NC#N)Nc2cccc(Cl)n2)CC(C)(C)N1O.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine?
The InChIKey is OIFICUHAIIFLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O/c1-16(2)9-8-12(10-17(3,4)24(16)25)21-15(20-11-19)23-14-7-5-6-13(18)22-14/h5-7,12,25H,8-10H2,1-4H3,(H2,20,21,22,23).
What are the key properties of 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine?
1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine has a molecular weight of 364.88 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-3-cyano-2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)guanidine is sourced from PubChem (CID 140626203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).