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

C23H33N5 — CID 168937239

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

4-(1,4-diazepan-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 168937239) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-(1,4-diazepan-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: 4-(1,4-diazepan-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: 168937239
• Molecular Formula: C23H33N5
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.27
• IUPAC Name: 4-(1,4-diazepan-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=C2N2CCCNCC2)C=C/C1=C\CC
• InChI: InChI=1S/C23H33N5/c1-3-6-20-8-7-19(16-21(20)26-10-4-2)17-27-22-18-25-12-9-23(22)28-14-5-11-24-13-15-28/h4,6-10,16,18,24-25,27H,3,5,11-15,17H2,1-2H3/b10-4-,20-6+,26-21+
• InChIKey: JNQLIUSBZUNTIM-PHESPNDHSA-N
• XLogP: 3.01
• 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	379.55
LogP ≤ 5	3.01
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 4-(1,4-diazepan-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 4-(1,4-diazepan-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (CID 168937239) is 4-(1,4-diazepan-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 4-(1,4-diazepan-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 4-(1,4-diazepan-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=C2N2CCCNCC2)C=C/C1=C\CC.

What is the InChIKey of 4-(1,4-diazepan-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 JNQLIUSBZUNTIM-PHESPNDHSA-N. The full InChI is InChI=1S/C23H33N5/c1-3-6-20-8-7-19(16-21(20)26-10-4-2)17-27-22-18-25-12-9-23(22)28-14-5-11-24-13-15-28/h4,6-10,16,18,24-25,27H,3,5,11-15,17H2,1-2H3/b10-4-,20-6+,26-21+.

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

4-(1,4-diazepan-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 379.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,4-diazepan-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 168937239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).