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

C24H36ClN5 — CID 168937192

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

3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane (PubChem CID 168937192) has the molecular formula C24H36ClN5 and a molecular weight of 430.04 g/mol. Its IUPAC name is 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane.

Molecular Properties

• Compound Name: 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane
• PubChem CID: 168937192
• Molecular Formula: C24H36ClN5
• Molecular Weight: 430.04 g/mol
• Exact Mass: 429.27
• IUPAC Name: 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC(Cl)=C2N2CCNCC2)C=C/C1=C\CC.CC
• InChI: InChI=1S/C22H30ClN5.C2H6/c1-3-5-18-7-6-17(13-20(18)26-8-4-2)14-27-21-16-25-15-19(23)22(21)28-11-9-24-10-12-28;1-2/h4-8,13,16,24-25,27H,3,9-12,14-15H2,1-2H3;1-2H3/b8-4-,18-5+,26-20+
• InChIKey: QDMMSWPPLPJUBM-DTLKVMFRSA-N
• XLogP: 4.21
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.04
LogP ≤ 5	4.21
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 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane?

The IUPAC name of 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane (CID 168937192) is 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane.

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

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

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

The InChIKey is QDMMSWPPLPJUBM-DTLKVMFRSA-N. The full InChI is InChI=1S/C22H30ClN5.C2H6/c1-3-5-18-7-6-17(13-20(18)26-8-4-2)14-27-21-16-25-15-19(23)22(21)28-11-9-24-10-12-28;1-2/h4-8,13,16,24-25,27H,3,9-12,14-15H2,1-2H3;1-2H3/b8-4-,18-5+,26-20+;.

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

3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane has a molecular weight of 430.04 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine;ethane is sourced from PubChem (CID 168937192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).