N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine

C22H30FN5 — CID 168937047

About N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine

N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine (PubChem CID 168937047) has the molecular formula C22H30FN5 and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
• PubChem CID: 168937047
• Molecular Formula: C22H30FN5
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.25
• IUPAC Name: N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
• SMILES: C/C=C\N=C1\C(F)=C(CNC2=CNCC=C2N2CCNCC2)C=C\C1=C/CC
• InChI: InChI=1S/C22H30FN5/c1-3-5-17-6-7-18(21(23)22(17)26-9-4-2)15-27-19-16-25-10-8-20(19)28-13-11-24-12-14-28/h4-9,16,24-25,27H,3,10-15H2,1-2H3/b9-4-,17-5+,26-22+
• InChIKey: JPCUKDRNPAPVTM-NYOSAVQUSA-N
• XLogP: 2.91
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The IUPAC name of N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine (CID 168937047) is N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine.

What is the SMILES notation for N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The canonical SMILES for N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine is C/C=C\N=C1\C(F)=C(CNC2=CNCC=C2N2CCNCC2)C=C\C1=C/CC.

What is the InChIKey of N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The InChIKey is JPCUKDRNPAPVTM-NYOSAVQUSA-N. The full InChI is InChI=1S/C22H30FN5/c1-3-5-17-6-7-18(21(23)22(17)26-9-4-2)15-27-19-16-25-10-8-20(19)28-13-11-24-12-14-28/h4-9,16,24-25,27H,3,10-15H2,1-2H3/b9-4-,17-5+,26-22+.

What are the key properties of N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine has a molecular weight of 383.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).