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

C24H35N5 — CID 168937378

About 4-(1,4-diazepan-1-yl)-3-methyl-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)-3-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (PubChem CID 168937378) has the molecular formula C24H35N5 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-3-methyl-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)-3-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• PubChem CID: 168937378
• Molecular Formula: C24H35N5
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.29
• IUPAC Name: 4-(1,4-diazepan-1-yl)-3-methyl-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(C)=C2N2CCCNCC2)C=C/C1=C\CC
• InChI: InChI=1S/C24H35N5/c1-4-7-21-9-8-20(15-22(21)27-10-5-2)17-28-23-18-26-16-19(3)24(23)29-13-6-11-25-12-14-29/h5,7-10,15,18,25-26,28H,4,6,11-14,16-17H2,1-3H3/b10-5-,21-7+,27-22+
• InChIKey: KBPSWBWTZVOIDX-XRQDVIMVSA-N
• XLogP: 3.40
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	3.40
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)-3-methyl-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)-3-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (CID 168937378) is 4-(1,4-diazepan-1-yl)-3-methyl-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)-3-methyl-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)-3-methyl-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(C)=C2N2CCCNCC2)C=C/C1=C\CC.

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

The InChIKey is KBPSWBWTZVOIDX-XRQDVIMVSA-N. The full InChI is InChI=1S/C24H35N5/c1-4-7-21-9-8-20(15-22(21)27-10-5-2)17-28-23-18-26-16-19(3)24(23)29-13-6-11-25-12-14-29/h5,7-10,15,18,25-26,28H,4,6,11-14,16-17H2,1-3H3/b10-5-,21-7+,27-22+.

What are the key properties of 4-(1,4-diazepan-1-yl)-3-methyl-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)-3-methyl-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 393.58 g/mol, XLogP of 3.40, 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)-3-methyl-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 168937378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).