butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea

C29H44FN5O2 — CID 168927518

About butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea

butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea (PubChem CID 168927518) has the molecular formula C29H44FN5O2 and a molecular weight of 513.70 g/mol. Its IUPAC name is butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea
• PubChem CID: 168927518
• Molecular Formula: C29H44FN5O2
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.35
• IUPAC Name: butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea
• SMILES: C=C(Nc1ccc(NC(=O)NCCC(C)C)cc1)c1c(F)cc(OCCNC)cc1/N=C/C.CCCC
• InChI: InChI=1S/C25H34FN5O2.C4H10/c1-6-28-23-16-21(33-14-13-27-5)15-22(26)24(23)18(4)30-19-7-9-20(10-8-19)31-25(32)29-12-11-17(2)3;1-3-4-2/h6-10,15-17,27,30H,4,11-14H2,1-3,5H3,(H2,29,31,32);3-4H2,1-2H3/b28-6+
• InChIKey: URZHOIDPWZFGSJ-FUVKFKNKSA-N
• XLogP: 7.20
• TPSA: 86.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea?

The IUPAC name of butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea (CID 168927518) is butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea.

What is the SMILES notation for butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea?

The canonical SMILES for butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea is C=C(Nc1ccc(NC(=O)NCCC(C)C)cc1)c1c(F)cc(OCCNC)cc1/N=C/C.CCCC.

What is the InChIKey of butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea?

The InChIKey is URZHOIDPWZFGSJ-FUVKFKNKSA-N. The full InChI is InChI=1S/C25H34FN5O2.C4H10/c1-6-28-23-16-21(33-14-13-27-5)15-22(26)24(23)18(4)30-19-7-9-20(10-8-19)31-25(32)29-12-11-17(2)3;1-3-4-2/h6-10,15-17,27,30H,4,11-14H2,1-3,5H3,(H2,29,31,32);3-4H2,1-2H3/b28-6+;.

What are the key properties of butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea?

butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea has a molecular weight of 513.70 g/mol, XLogP of 7.20, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 168927518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).