1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine

C19H27FN4 — CID 59823894

IUPAC1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine
SMILESCC(C)CCc1cccc2c1CCCC2N/C(=N/CCF)NC#N
InChIInChI=1S/C19H27FN4/c1-14(2)9-10-15-5-3-7-17-16(15)6-4-8-18(17)24-19(23-13-21)22-12-11-20/h3,5,7,14,18H,4,6,8-12H2,1-2H3,(H2,22,23,24)
InChIKeyVSVCLTJGHXPEOG-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.64
Rot. Bonds6

About 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine

1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine (PubChem CID 59823894) has the molecular formula C19H27FN4 and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine.

Molecular Properties

Compound Name1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine
PubChem CID59823894
Molecular FormulaC19H27FN4
Molecular Weight330.45 g/mol
Exact Mass330.22
IUPAC Name1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine
SMILESCC(C)CCc1cccc2c1CCCC2N/C(=N/CCF)NC#N
InChIInChI=1S/C19H27FN4/c1-14(2)9-10-15-5-3-7-17-16(15)6-4-8-18(17)24-19(23-13-21)22-12-11-20/h3,5,7,14,18H,4,6,8-12H2,1-2H3,(H2,22,23,24)
InChIKeyVSVCLTJGHXPEOG-UHFFFAOYSA-N
XLogP3.64
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine?
The IUPAC name of 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine (CID 59823894) is 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine.
What is the SMILES notation for 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine?
The canonical SMILES for 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine is CC(C)CCc1cccc2c1CCCC2N/C(=N/CCF)NC#N.
What is the InChIKey of 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine?
The InChIKey is VSVCLTJGHXPEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4/c1-14(2)9-10-15-5-3-7-17-16(15)6-4-8-18(17)24-19(23-13-21)22-12-11-20/h3,5,7,14,18H,4,6,8-12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine?
1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine has a molecular weight of 330.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-fluoroethyl)-3-[5-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-1-yl]guanidine is sourced from PubChem (CID 59823894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).