1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C16H24F2N2O3 — CID 111480845

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCOc1ccc(F)cc1F
InChIInChI=1S/C16H24F2N2O3/c1-11(21)9-16(2,3)10-20-15(22)19-6-7-23-14-5-4-12(17)8-13(14)18/h4-5,8,11,21H,6-7,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyBAHKXVDIOVBFSA-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.44
Rot. Bonds8

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111480845) has the molecular formula C16H24F2N2O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111480845
Molecular FormulaC16H24F2N2O3
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCOc1ccc(F)cc1F
InChIInChI=1S/C16H24F2N2O3/c1-11(21)9-16(2,3)10-20-15(22)19-6-7-23-14-5-4-12(17)8-13(14)18/h4-5,8,11,21H,6-7,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyBAHKXVDIOVBFSA-UHFFFAOYSA-N
XLogP2.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-difluorophenoxy)ethyl]-3-(3-hydroxybutyl)urea
CID 111337429
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
4-tert-butyl-N-[2-(2,4-difluorophenoxy)ethyl]benzamide
CID 113102340
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112976199
2-(2-fluorophenoxy)-N-(4-hydroxy-2,2-dimethylpentyl)acetamide
CID 111480362
1-[2-(2,4-difluorophenoxy)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 112976139
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197746
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112976270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111480845) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is BAHKXVDIOVBFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O3/c1-11(21)9-16(2,3)10-20-15(22)19-6-7-23-14-5-4-12(17)8-13(14)18/h4-5,8,11,21H,6-7,9-10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 330.38 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111480845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).