1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea

C26H37FN4O — CID 59251138

IUPAC1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)NC(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H37FN4O/c1-17(2)13-23(26(5,6)16-29-25(32)30-18(3)4)19-7-12-24(20(14-19)15-28)31-22-10-8-21(27)9-11-22/h7-12,14-15,17-18,23,28,31H,13,16H2,1-6H3,(H2,29,30,32)/b28-15+
InChIKeyJTQMREFWCICIJL-RWPZCVJISA-N
MW440.61 g/mol
LogP6.43
Rot. Bonds10

About 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea

1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea (PubChem CID 59251138) has the molecular formula C26H37FN4O and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea
PubChem CID59251138
Molecular FormulaC26H37FN4O
Molecular Weight440.61 g/mol
Exact Mass440.30
IUPAC Name1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)NC(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H37FN4O/c1-17(2)13-23(26(5,6)16-29-25(32)30-18(3)4)19-7-12-24(20(14-19)15-28)31-22-10-8-21(27)9-11-22/h7-12,14-15,17-18,23,28,31H,13,16H2,1-6H3,(H2,29,30,32)/b28-15+
InChIKeyJTQMREFWCICIJL-RWPZCVJISA-N
XLogP6.43
TPSA77.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea (CID 59251138) is 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea is [H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)NC(C)C)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea?
The InChIKey is JTQMREFWCICIJL-RWPZCVJISA-N. The full InChI is InChI=1S/C26H37FN4O/c1-17(2)13-23(26(5,6)16-29-25(32)30-18(3)4)19-7-12-24(20(14-19)15-28)31-22-10-8-21(27)9-11-22/h7-12,14-15,17-18,23,28,31H,13,16H2,1-6H3,(H2,29,30,32)/b28-15+.
What are the key properties of 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea?
1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea has a molecular weight of 440.61 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3-propan-2-ylurea is sourced from PubChem (CID 59251138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).