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

C29H43FN4O — CID 59251196

IUPAC1-[(2R)-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?/m1/s1
InChIKeyRCFPMULBVDYZQY-KLUBHBKRSA-N
MW482.69 g/mol
LogP7.46
Rot. Bonds10

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

1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea (PubChem CID 59251196) has the molecular formula C29H43FN4O and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea.

Molecular Properties

Compound Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
PubChem CID59251196
Molecular FormulaC29H43FN4O
Molecular Weight482.69 g/mol
Exact Mass482.34
IUPAC Name1-[(2R)-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?/m1/s1
InChIKeyRCFPMULBVDYZQY-KLUBHBKRSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea (CID 59251196) is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea.
What is the SMILES notation for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The canonical SMILES for 1-[(2R)-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The InChIKey is RCFPMULBVDYZQY-KLUBHBKRSA-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?/m1/s1.
What are the key properties of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
1-[(2R)-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea is sourced from PubChem (CID 59251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).