1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

C15H23FN2O2 — CID 111487059

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCc1ccc(CNC(=O)NCC(C)(C)CCO)cc1F
InChIInChI=1S/C15H23FN2O2/c1-11-4-5-12(8-13(11)16)9-17-14(20)18-10-15(2,3)6-7-19/h4-5,8,19H,6-7,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyZZMBXBQFEISBPS-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.34
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111487059) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111487059
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCc1ccc(CNC(=O)NCC(C)(C)CCO)cc1F
InChIInChI=1S/C15H23FN2O2/c1-11-4-5-12(8-13(11)16)9-17-14(20)18-10-15(2,3)6-7-19/h4-5,8,19H,6-7,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyZZMBXBQFEISBPS-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111506012
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
5-[(3-fluoro-4-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897533
1-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110019204
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504565
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111444613
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438054
2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 76893522
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424633

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111487059) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is Cc1ccc(CNC(=O)NCC(C)(C)CCO)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is ZZMBXBQFEISBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-11-4-5-12(8-13(11)16)9-17-14(20)18-10-15(2,3)6-7-19/h4-5,8,19H,6-7,9-10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 282.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111487059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).