N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide

C29H39FN4 — CID 143376565

About N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide

N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide (PubChem CID 143376565) has the molecular formula C29H39FN4 and a molecular weight of 462.66 g/mol. Its IUPAC name is N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide
• PubChem CID: 143376565
• Molecular Formula: C29H39FN4
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.32
• IUPAC Name: N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide
• SMILES: C=C(/C=C\N/C(C)=N/C1CC1)/C(C)=C(/N=C(\C)C1CCN(CC2CC2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C29H39FN4/c1-20(13-16-31-23(4)33-28-11-12-28)21(2)29(26-7-9-27(30)10-8-26)32-22(3)25-14-17-34(18-15-25)19-24-5-6-24/h7-10,13,16,24-25,28H,1,5-6,11-12,14-15,17-19H2,2-4H3,(H,31,33)/b16-13-,29-21+,32-22+
• InChIKey: SNVRRPYXFNHVIQ-KNRJRIPASA-N
• XLogP: 6.38
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide?

The IUPAC name of N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide (CID 143376565) is N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide.

What is the SMILES notation for N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide?

The canonical SMILES for N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide is C=C(/C=C\N/C(C)=N/C1CC1)/C(C)=C(/N=C(\C)C1CCN(CC2CC2)CC1)c1ccc(F)cc1.

What is the InChIKey of N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide?

The InChIKey is SNVRRPYXFNHVIQ-KNRJRIPASA-N. The full InChI is InChI=1S/C29H39FN4/c1-20(13-16-31-23(4)33-28-11-12-28)21(2)29(26-7-9-27(30)10-8-26)32-22(3)25-14-17-34(18-15-25)19-24-5-6-24/h7-10,13,16,24-25,28H,1,5-6,11-12,14-15,17-19H2,2-4H3,(H,31,33)/b16-13-,29-21+,32-22+.

What are the key properties of N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide?

N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide has a molecular weight of 462.66 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclopropyl-N-[(1Z,4E)-5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]ethylideneamino]-5-(4-fluorophenyl)-4-methyl-3-methylidenepenta-1,4-dienyl]ethanimidamide is sourced from PubChem (CID 143376565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).