(E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine

C16H24FN5 — CID 156544564

IUPAC(E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine
SMILESC=C(/N=C/C=C(\C)n1cnc(CN2CCNCC2)c1)C(C)F
InChIInChI=1S/C16H24FN5/c1-13(4-5-19-15(3)14(2)17)22-11-16(20-12-22)10-21-8-6-18-7-9-21/h4-5,11-12,14,18H,3,6-10H2,1-2H3/b13-4+,19-5+
InChIKeyFQABYNOGFPNGQQ-NNVXRDFASA-N
MW305.40 g/mol
LogP2.09
Rot. Bonds6

About (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine

(E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine (PubChem CID 156544564) has the molecular formula C16H24FN5 and a molecular weight of 305.40 g/mol. Its IUPAC name is (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine
PubChem CID156544564
Molecular FormulaC16H24FN5
Molecular Weight305.40 g/mol
Exact Mass305.20
IUPAC Name(E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine
SMILESC=C(/N=C/C=C(\C)n1cnc(CN2CCNCC2)c1)C(C)F
InChIInChI=1S/C16H24FN5/c1-13(4-5-19-15(3)14(2)17)22-11-16(20-12-22)10-21-8-6-18-7-9-21/h4-5,11-12,14,18H,3,6-10H2,1-2H3/b13-4+,19-5+
InChIKeyFQABYNOGFPNGQQ-NNVXRDFASA-N
XLogP2.09
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine?
The IUPAC name of (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine (CID 156544564) is (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine?
The canonical SMILES for (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine is C=C(/N=C/C=C(\C)n1cnc(CN2CCNCC2)c1)C(C)F.
What is the InChIKey of (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine?
The InChIKey is FQABYNOGFPNGQQ-NNVXRDFASA-N. The full InChI is InChI=1S/C16H24FN5/c1-13(4-5-19-15(3)14(2)17)22-11-16(20-12-22)10-21-8-6-18-7-9-21/h4-5,11-12,14,18H,3,6-10H2,1-2H3/b13-4+,19-5+.
What are the key properties of (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine?
(E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine has a molecular weight of 305.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-fluorobut-1-en-2-yl)-3-[4-(piperazin-1-ylmethyl)imidazol-1-yl]but-2-en-1-imine is sourced from PubChem (CID 156544564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).