Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine

C₂₃H₃₁N₅O₄ — CID 171713031

About Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine

Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine (PubChem CID 171713031) has the molecular formula C₂₃H₃₁N₅O₄ and a molecular weight of 441.53 g/mol. Its IUPAC name is formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine.

Molecular Properties

• Compound Name: Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine
• PubChem CID: 171713031
• Molecular Formula: C₂₃H₃₁N₅O₄
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine
• SMILES: COc1ccc(-c2ncn(C(C)CCN3CCOCC3)c2-c2nccn2C)cc1.O=CO
• InChI: InChI=1S/C22H29N5O2.CH2O2/c1-17(8-10-26-12-14-29-15-13-26)27-16-24-20(18-4-6-19(28-3)7-5-18)21(27)22-23-9-11-25(22)2;2-1-3/h4-7,9,11,16-17H,8,10,12-15H2,1-3H3;1H,(H,2,3)
• InChIKey: MSPCUMMNYDISDZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?

The IUPAC name of Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine (CID 171713031) is formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine.

What is the SMILES notation for Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?

The canonical SMILES for Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine is COc1ccc(-c2ncn(C(C)CCN3CCOCC3)c2-c2nccn2C)cc1.O=CO.

What is the InChIKey of Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?

The InChIKey is MSPCUMMNYDISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.CH2O2/c1-17(8-10-26-12-14-29-15-13-26)27-16-24-20(18-4-6-19(28-3)7-5-18)21(27)22-23-9-11-25(22)2;2-1-3/h4-7,9,11,16-17H,8,10,12-15H2,1-3H3;1H,(H,2,3).

What are the key properties of Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?

Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine has a molecular weight of 441.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine is sourced from PubChem (CID 171713031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171713031 — identifiers, structure, computed properties (public domain)

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