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

C22H30ClN5 — CID 168937193

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

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 (PubChem CID 168937193) has the molecular formula C22H30ClN5 and a molecular weight of 399.97 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.

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
• PubChem CID: 168937193
• Molecular Formula: C22H30ClN5
• Molecular Weight: 399.97 g/mol
• Exact Mass: 399.22
• 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
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC(Cl)=C2N2CCNCC2)C=C/C1=C\CC
• InChI: InChI=1S/C22H30ClN5/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/h4-8,13,16,24-25,27H,3,9-12,14-15H2,1-2H3/b8-4-,18-5+,26-20+
• InChIKey: KNNZOVLXGNCGNI-PMWATWOTSA-N
• XLogP: 3.18
• 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	399.97
LogP ≤ 5	3.18
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?

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 (CID 168937193) 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.

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?

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 is C/C=C\N=C1/C=C(CNC2=CNCC(Cl)=C2N2CCNCC2)C=C/C1=C\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?

The InChIKey is KNNZOVLXGNCGNI-PMWATWOTSA-N. The full InChI is InChI=1S/C22H30ClN5/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/h4-8,13,16,24-25,27H,3,9-12,14-15H2,1-2H3/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?

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 has a molecular weight of 399.97 g/mol, XLogP of 3.18, 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 is sourced from PubChem (CID 168937193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).