[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone

C26H37FN6O — CID 142820997

About [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone

[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 142820997) has the molecular formula C26H37FN6O and a molecular weight of 468.62 g/mol. Its IUPAC name is [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
• PubChem CID: 142820997
• Molecular Formula: C26H37FN6O
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.30
• IUPAC Name: [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
• SMILES: CCCc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(CC(/C=C\N)=C/N)CC2)CC1
• InChI: InChI=1S/C26H37FN6O/c1-2-3-25-30-23-16-21(27)4-5-24(23)33(25)22-9-14-32(15-10-22)26(34)20-7-12-31(13-8-20)18-19(17-29)6-11-28/h4-6,11,16-17,20,22H,2-3,7-10,12-15,18,28-29H2,1H3/b11-6-,19-17+
• InChIKey: UAROJNMMFRNPEE-OCPPBDDBSA-N
• XLogP: 3.32
• TPSA: 93.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 142820997) is [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone is CCCc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(CC(/C=C\N)=C/N)CC2)CC1.

What is the InChIKey of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone?

The InChIKey is UAROJNMMFRNPEE-OCPPBDDBSA-N. The full InChI is InChI=1S/C26H37FN6O/c1-2-3-25-30-23-16-21(27)4-5-24(23)33(25)22-9-14-32(15-10-22)26(34)20-7-12-31(13-8-20)18-19(17-29)6-11-28/h4-6,11,16-17,20,22H,2-3,7-10,12-15,18,28-29H2,1H3/b11-6-,19-17+.

What are the key properties of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone?

[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 468.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 142820997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).