(2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide

C24H29ClN2O2 — CID 143856590

About (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide

(2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide (PubChem CID 143856590) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide.

Molecular Properties

• Compound Name: (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide
• PubChem CID: 143856590
• Molecular Formula: C24H29ClN2O2
• Molecular Weight: 412.96 g/mol
• Exact Mass: 412.19
• IUPAC Name: (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide
• SMILES: C=C/C=C(\C=C)Oc1ccc(CNC(=O)C(/C=C\C(Cl)=C(C)CC)=C(/C)N)cc1
• InChI: InChI=1S/C24H29ClN2O2/c1-6-9-20(8-3)29-21-12-10-19(11-13-21)16-27-24(28)22(18(5)26)14-15-23(25)17(4)7-2/h6,8-15H,1,3,7,16,26H2,2,4-5H3,(H,27,28)/b15-14-,20-9+,22-18-,23-17?
• InChIKey: SVUUAGMNAHHUNZ-BFNIZERRSA-N
• XLogP: 5.65
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.96
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide?

The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide (CID 143856590) is (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide.

What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide?

The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide is C=C/C=C(\C=C)Oc1ccc(CNC(=O)C(/C=C\C(Cl)=C(C)CC)=C(/C)N)cc1.

What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide?

The InChIKey is SVUUAGMNAHHUNZ-BFNIZERRSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-6-9-20(8-3)29-21-12-10-19(11-13-21)16-27-24(28)22(18(5)26)14-15-23(25)17(4)7-2/h6,8-15H,1,3,7,16,26H2,2,4-5H3,(H,27,28)/b15-14-,20-9+,22-18-,23-17?.

What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide?

(2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide has a molecular weight of 412.96 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,3Z)-2-(1-aminoethylidene)-5-chloro-N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]methyl]-6-methylocta-3,5-dienamide is sourced from PubChem (CID 143856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).