1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C16H25FN2O3 — CID 111509469

IUPAC1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCOC(CNC(=O)NCC(O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H25FN2O3/c1-16(2,3)14(20)10-19-15(21)18-9-13(22-4)11-5-7-12(17)8-6-11/h5-8,13-14,20H,9-10H2,1-4H3,(H2,18,19,21)
InChIKeyZIGMQZRTZXUOPA-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111509469) has the molecular formula C16H25FN2O3 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111509469
Molecular FormulaC16H25FN2O3
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCOC(CNC(=O)NCC(O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H25FN2O3/c1-16(2,3)14(20)10-19-15(21)18-9-13(22-4)11-5-7-12(17)8-6-11/h5-8,13-14,20H,9-10H2,1-4H3,(H2,18,19,21)
InChIKeyZIGMQZRTZXUOPA-UHFFFAOYSA-N
XLogP2.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]butanamide
CID 119343022
2-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-3-methoxypropanamide;hydrochloride
CID 120991420
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338532
4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]pentanamide;hydrochloride
CID 120563946
3-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylbutanamide
CID 120502200
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482920
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
CID 109389686
1-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119343019
2-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-3-methylpentanamide
CID 119817621
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-2-methylfuran-3-carboxamide
CID 124504826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111509469) is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is COC(CNC(=O)NCC(O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is ZIGMQZRTZXUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-16(2,3)14(20)10-19-15(21)18-9-13(22-4)11-5-7-12(17)8-6-11/h5-8,13-14,20H,9-10H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 312.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).