3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide

C₂₄H₂₉FN₄O₅ — CID 143211976

About 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide

3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 143211976) has the molecular formula C₂₄H₂₉FN₄O₅ and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide
• PubChem CID: 143211976
• Molecular Formula: C₂₄H₂₉FN₄O₅
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide
• SMILES: [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(OC(CC)CO)c1
• InChI: InChI=1S/C24H29FN4O5/c1-5-17(14-30)33-18-10-16(23(31)28-22(26)8-9-27-2)11-19(13-18)34-21-7-6-15(12-20(21)25)24(32)29(3)4/h6-13,17,27,30H,5,14H2,1-4H3,(H2,26,28,31)/b9-8-
• InChIKey: LUVGFZRVTFMDOK-HJWRWDBZSA-N
• XLogP: 2.91
• TPSA: 123.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?

The IUPAC name of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide (CID 143211976) is 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?

The canonical SMILES for 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(OC(CC)CO)c1.

What is the InChIKey of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?

The InChIKey is LUVGFZRVTFMDOK-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-5-17(14-30)33-18-10-16(23(31)28-22(26)8-9-27-2)11-19(13-18)34-21-7-6-15(12-20(21)25)24(32)29(3)4/h6-13,17,27,30H,5,14H2,1-4H3,(H2,26,28,31)/b9-8-.

What are the key properties of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?

3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 472.52 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 143211976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143211976 — identifiers, structure, computed properties (public domain)

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