2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

C27H31Cl3N4O — CID 145231322

About 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (PubChem CID 145231322) has the molecular formula C27H31Cl3N4O and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.

Molecular Properties

• Compound Name: 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
• PubChem CID: 145231322
• Molecular Formula: C27H31Cl3N4O
• Molecular Weight: 533.93 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
• SMILES: [H]/N=C(C(\NC(/C(Cl)=C\C)=C(\C)C=C)=C(\C)CC)/c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C27H31Cl3N4O/c1-7-15(4)26(20(28)9-3)34-27(16(5)8-2)25(32)19-12-18(10-11-23(19)31)35-17(6)24-21(29)13-33-14-22(24)30/h7,9-14,17,32,34H,1,8,31H2,2-6H3/b20-9+,26-15+,27-16+,32-25-
• InChIKey: KVQRNXIFTFLITJ-XPOYUCQNSA-N
• XLogP: 8.35
• TPSA: 84.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?

The IUPAC name of 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (CID 145231322) is 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.

What is the SMILES notation for 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?

The canonical SMILES for 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is [H]/N=C(C(\NC(/C(Cl)=C\C)=C(\C)C=C)=C(\C)CC)/c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?

The InChIKey is KVQRNXIFTFLITJ-XPOYUCQNSA-N. The full InChI is InChI=1S/C27H31Cl3N4O/c1-7-15(4)26(20(28)9-3)34-27(16(5)8-2)25(32)19-12-18(10-11-23(19)31)35-17(6)24-21(29)13-33-14-22(24)30/h7,9-14,17,32,34H,1,8,31H2,2-6H3/b20-9+,26-15+,27-16+,32-25-.

What are the key properties of 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?

2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline has a molecular weight of 533.93 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is sourced from PubChem (CID 145231322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).