1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C17H27FN2O2 — CID 111507570

IUPAC1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(C)(C)c1cccc(F)c1
InChIInChI=1S/C17H27FN2O2/c1-12(21)10-16(2,3)11-19-15(22)20-17(4,5)13-7-6-8-14(18)9-13/h6-9,12,21H,10-11H2,1-5H3,(H2,19,20,22)
InChIKeyNHMILWWYCMNQMF-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.16
Rot. Bonds6

About 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111507570) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111507570
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(C)(C)c1cccc(F)c1
InChIInChI=1S/C17H27FN2O2/c1-12(21)10-16(2,3)11-19-15(22)20-17(4,5)13-7-6-8-14(18)9-13/h6-9,12,21H,10-11H2,1-5H3,(H2,19,20,22)
InChIKeyNHMILWWYCMNQMF-UHFFFAOYSA-N
XLogP3.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-fluorophenyl)propan-2-yl]-2-methylpropanamide
CID 110470332
(2S)-2-amino-N-[2-(3-fluorophenyl)propan-2-yl]propanamide
CID 119330298
1-[2-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrol-2-ylmethyl)urea
CID 110469779
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
N-[2-(3-fluorophenyl)propan-2-yl]-2-phenylacetamide
CID 12790289
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-(3-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)pyrazole-3-carboxamide
CID 111480306
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111480845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111507570) is 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is NHMILWWYCMNQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-12(21)10-16(2,3)11-19-15(22)20-17(4,5)13-7-6-8-14(18)9-13/h6-9,12,21H,10-11H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 310.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111507570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).