1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea

C15H23FN2O2 — CID 110775671

IUPAC1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCC(C)(C)C)cc1F
InChIInChI=1S/C15H23FN2O2/c1-15(2,3)10-18-14(19)17-8-7-11-5-6-13(20-4)12(16)9-11/h5-6,9H,7-8,10H2,1-4H3,(H2,17,18,19)
InChIKeyMWSJIAJMLGGBJM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.72
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea

1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea (PubChem CID 110775671) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
PubChem CID110775671
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCC(C)(C)C)cc1F
InChIInChI=1S/C15H23FN2O2/c1-15(2,3)10-18-14(19)17-8-7-11-5-6-13(20-4)12(16)9-11/h5-6,9H,7-8,10H2,1-4H3,(H2,17,18,19)
InChIKeyMWSJIAJMLGGBJM-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775669
1-(2,2-dimethylpropyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 110754997
2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylpentanamide
CID 119774865
(2R)-2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318455
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide
CID 120500446
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249807
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 110787525
4-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119318463
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186690
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158297

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea (CID 110775671) is 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCC(C)(C)C)cc1F.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The InChIKey is MWSJIAJMLGGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-15(2,3)10-18-14(19)17-8-7-11-5-6-13(20-4)12(16)9-11/h5-6,9H,7-8,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea has a molecular weight of 282.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 110775671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).