(1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine

C21H22ClFN4 — CID 146437597

About (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine

(1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine (PubChem CID 146437597) has the molecular formula C21H22ClFN4 and a molecular weight of 384.89 g/mol. Its IUPAC name is (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine.

Molecular Properties

• Compound Name: (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine
• PubChem CID: 146437597
• Molecular Formula: C21H22ClFN4
• Molecular Weight: 384.89 g/mol
• Exact Mass: 384.15
• IUPAC Name: (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine
• SMILES: C=N/C(=C\C(N)=C/C)N(C)c1cc(-c2cc(Cl)ccc2F)ncc1C(=C)C
• InChI: InChI=1S/C21H22ClFN4/c1-6-15(24)10-21(25-4)27(5)20-11-19(26-12-17(20)13(2)3)16-9-14(22)7-8-18(16)23/h6-12H,2,4,24H2,1,3,5H3/b15-6+,21-10+
• InChIKey: PEPZZHAOWPQYSL-HJYYVKOTSA-N
• XLogP: 5.41
• TPSA: 54.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.89
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine?

The IUPAC name of (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine (CID 146437597) is (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine.

What is the SMILES notation for (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine?

The canonical SMILES for (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine is C=N/C(=C\C(N)=C/C)N(C)c1cc(-c2cc(Cl)ccc2F)ncc1C(=C)C.

What is the InChIKey of (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine?

The InChIKey is PEPZZHAOWPQYSL-HJYYVKOTSA-N. The full InChI is InChI=1S/C21H22ClFN4/c1-6-15(24)10-21(25-4)27(5)20-11-19(26-12-17(20)13(2)3)16-9-14(22)7-8-18(16)23/h6-12H,2,4,24H2,1,3,5H3/b15-6+,21-10+.

What are the key properties of (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine?

(1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine has a molecular weight of 384.89 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine is sourced from PubChem (CID 146437597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).