(2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine

C23H35N5 — CID 168937174

About (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine

(2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine (PubChem CID 168937174) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine
• PubChem CID: 168937174
• Molecular Formula: C23H35N5
• Molecular Weight: 381.57 g/mol
• Exact Mass: 381.29
• IUPAC Name: (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine
• SMILES: C=N/C=C\N=C1/CC=C(CNC(=C/C)/C(=C\CC)N2CCNCC2)C(C)=C1C
• InChI: InChI=1S/C23H35N5/c1-6-8-23(28-15-13-25-14-16-28)21(7-2)27-17-20-9-10-22(19(4)18(20)3)26-12-11-24-5/h7-9,11-12,25,27H,5-6,10,13-17H2,1-4H3/b12-11-,21-7+,23-8+,26-22+
• InChIKey: HXXOZRUXVKBYGF-KDKWONNESA-N
• XLogP: 3.96
• TPSA: 52.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine?

The IUPAC name of (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine (CID 168937174) is (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine.

What is the SMILES notation for (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine?

The canonical SMILES for (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine is C=N/C=C\N=C1/CC=C(CNC(=C/C)/C(=C\CC)N2CCNCC2)C(C)=C1C.

What is the InChIKey of (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine?

The InChIKey is HXXOZRUXVKBYGF-KDKWONNESA-N. The full InChI is InChI=1S/C23H35N5/c1-6-8-23(28-15-13-25-14-16-28)21(7-2)27-17-20-9-10-22(19(4)18(20)3)26-12-11-24-5/h7-9,11-12,25,27H,5-6,10,13-17H2,1-4H3/b12-11-,21-7+,23-8+,26-22+.

What are the key properties of (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine?

(2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine has a molecular weight of 381.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-[[5,6-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylhepta-2,4-dien-3-amine is sourced from PubChem (CID 168937174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).