1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea

C29H43FN4O — CID 59251146

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)N[C@@H](C)C(C)(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C29H43FN4O/c1-19(2)15-25(29(7,8)18-32-27(35)33-20(3)28(4,5)6)21-9-14-26(22(16-21)17-31)34-24-12-10-23(30)11-13-24/h9-14,16-17,19-20,25,31,34H,15,18H2,1-8H3,(H2,32,33,35)/b31-17+/t20-,25?/m0/s1
InChIKeyRCFPMULBVDYZQY-MJQBUSHHSA-N
MW482.69 g/mol
LogP7.46
Rot. Bonds10

About 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea

1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea (PubChem CID 59251146) has the molecular formula C29H43FN4O and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
PubChem CID59251146
Molecular FormulaC29H43FN4O
Molecular Weight482.69 g/mol
Exact Mass482.34
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)N[C@@H](C)C(C)(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C29H43FN4O/c1-19(2)15-25(29(7,8)18-32-27(35)33-20(3)28(4,5)6)21-9-14-26(22(16-21)17-31)34-24-12-10-23(30)11-13-24/h9-14,16-17,19-20,25,31,34H,15,18H2,1-8H3,(H2,32,33,35)/b31-17+/t20-,25?/m0/s1
InChIKeyRCFPMULBVDYZQY-MJQBUSHHSA-N
XLogP7.46
TPSA77.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 131678
CID 131678
CID 131679
CID 131679
CID 10046111
CID 10046111
CID 10453372
CID 10453372
CID 14977477
CID 14977477
CID 44297091
CID 44297091
CID 10318441
CID 10318441
CID 16189364
CID 16189364
CID 44297080
CID 44297080
CID 14977502
CID 14977502
CID 13733038
CID 13733038
CID 45889144
CID 45889144

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea (CID 59251146) is 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea is [H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)N[C@@H](C)C(C)(C)C)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The InChIKey is RCFPMULBVDYZQY-MJQBUSHHSA-N. The full InChI is InChI=1S/C29H43FN4O/c1-19(2)15-25(29(7,8)18-32-27(35)33-20(3)28(4,5)6)21-9-14-26(22(16-21)17-31)34-24-12-10-23(30)11-13-24/h9-14,16-17,19-20,25,31,34H,15,18H2,1-8H3,(H2,32,33,35)/b31-17+/t20-,25?/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea has a molecular weight of 482.69 g/mol, XLogP of 7.46, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea is sourced from PubChem (CID 59251146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).