1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine

C18H21FN6 — CID 22876945

IUPAC1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine
SMILESCC[C@@H](/N=C(\N)N(C#N)c1ccc(NCCF)nc1)c1ccccc1
InChIInChI=1S/C18H21FN6/c1-2-16(14-6-4-3-5-7-14)24-18(21)25(13-20)15-8-9-17(23-12-15)22-11-10-19/h3-9,12,16H,2,10-11H2,1H3,(H2,21,24)(H,22,23)/t16-/m1/s1
InChIKeyIZWJELCQFOSPLQ-MRXNPFEDSA-N
MW340.41 g/mol
LogP3.22
Rot. Bonds7

About 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine

1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine (PubChem CID 22876945) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine.

Molecular Properties

Compound Name1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine
PubChem CID22876945
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine
SMILESCC[C@@H](/N=C(\N)N(C#N)c1ccc(NCCF)nc1)c1ccccc1
InChIInChI=1S/C18H21FN6/c1-2-16(14-6-4-3-5-7-14)24-18(21)25(13-20)15-8-9-17(23-12-15)22-11-10-19/h3-9,12,16H,2,10-11H2,1H3,(H2,21,24)(H,22,23)/t16-/m1/s1
InChIKeyIZWJELCQFOSPLQ-MRXNPFEDSA-N
XLogP3.22
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
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 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine?
The IUPAC name of 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine (CID 22876945) is 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine.
What is the SMILES notation for 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine?
The canonical SMILES for 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine is CC[C@@H](/N=C(\N)N(C#N)c1ccc(NCCF)nc1)c1ccccc1.
What is the InChIKey of 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine?
The InChIKey is IZWJELCQFOSPLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21FN6/c1-2-16(14-6-4-3-5-7-14)24-18(21)25(13-20)15-8-9-17(23-12-15)22-11-10-19/h3-9,12,16H,2,10-11H2,1H3,(H2,21,24)(H,22,23)/t16-/m1/s1.
What are the key properties of 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine?
1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine has a molecular weight of 340.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[6-(2-fluoroethylamino)-3-pyridinyl]-2-[(1R)-1-phenylpropyl]guanidine is sourced from PubChem (CID 22876945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).