9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C17H25FN4 — CID 20931425

IUPAC9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCCN1CCC2(CC1)NCCN=C2NCc1cccc(F)c1
InChIInChI=1S/C17H25FN4/c1-2-22-10-6-17(7-11-22)16(19-8-9-21-17)20-13-14-4-3-5-15(18)12-14/h3-5,12,21H,2,6-11,13H2,1H3,(H,19,20)
InChIKeyIJUNKUYKWWVKCS-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.77
Rot. Bonds3

About 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 20931425) has the molecular formula C17H25FN4 and a molecular weight of 304.41 g/mol. Its IUPAC name is 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID20931425
Molecular FormulaC17H25FN4
Molecular Weight304.41 g/mol
Exact Mass304.21
IUPAC Name9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCCN1CCC2(CC1)NCCN=C2NCc1cccc(F)c1
InChIInChI=1S/C17H25FN4/c1-2-22-10-6-17(7-11-22)16(19-8-9-21-17)20-13-14-4-3-5-15(18)12-14/h3-5,12,21H,2,6-11,13H2,1H3,(H,19,20)
InChIKeyIJUNKUYKWWVKCS-UHFFFAOYSA-N
XLogP1.77
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 20931425) is 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is CCN1CCC2(CC1)NCCN=C2NCc1cccc(F)c1.
What is the InChIKey of 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is IJUNKUYKWWVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4/c1-2-22-10-6-17(7-11-22)16(19-8-9-21-17)20-13-14-4-3-5-15(18)12-14/h3-5,12,21H,2,6-11,13H2,1H3,(H,19,20).
What are the key properties of 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 304.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 20931425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).