2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine

C21H21FN6 — CID 88993126

IUPAC2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine
SMILESC=C(/C=C\N=C(N)N)NC(C)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIInChI=1S/C21H21FN6/c1-13(8-10-26-21(23)24)27-14(2)20-17(19-5-3-4-9-25-19)12-15-11-16(22)6-7-18(15)28-20/h3-12,14,27H,1H2,2H3,(H4,23,24,26)/b10-8-
InChIKeyRABFFCVZZFJMNT-NTMALXAHSA-N
MW376.44 g/mol
LogP3.39
Rot. Bonds6

About 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine

2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine (PubChem CID 88993126) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine.

Molecular Properties

Compound Name2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine
PubChem CID88993126
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine
SMILESC=C(/C=C\N=C(N)N)NC(C)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIInChI=1S/C21H21FN6/c1-13(8-10-26-21(23)24)27-14(2)20-17(19-5-3-4-9-25-19)12-15-11-16(22)6-7-18(15)28-20/h3-12,14,27H,1H2,2H3,(H4,23,24,26)/b10-8-
InChIKeyRABFFCVZZFJMNT-NTMALXAHSA-N
XLogP3.39
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine?
The IUPAC name of 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine (CID 88993126) is 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine.
What is the SMILES notation for 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine?
The canonical SMILES for 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine is C=C(/C=C\N=C(N)N)NC(C)c1nc2ccc(F)cc2cc1-c1ccccn1.
What is the InChIKey of 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine?
The InChIKey is RABFFCVZZFJMNT-NTMALXAHSA-N. The full InChI is InChI=1S/C21H21FN6/c1-13(8-10-26-21(23)24)27-14(2)20-17(19-5-3-4-9-25-19)12-15-11-16(22)6-7-18(15)28-20/h3-12,14,27H,1H2,2H3,(H4,23,24,26)/b10-8-.
What are the key properties of 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine?
2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine has a molecular weight of 376.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine is sourced from PubChem (CID 88993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).