1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

C17H21FN2O4 — CID 111479428

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCOc1ccc(CNC(=O)NCC(C)(O)c2ccc(C)o2)cc1F
InChIInChI=1S/C17H21FN2O4/c1-11-4-7-15(24-11)17(2,22)10-20-16(21)19-9-12-5-6-14(23-3)13(18)8-12/h4-8,22H,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyVXJOJAFTJJFGLR-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.44
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (PubChem CID 111479428) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
PubChem CID111479428
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCOc1ccc(CNC(=O)NCC(C)(O)c2ccc(C)o2)cc1F
InChIInChI=1S/C17H21FN2O4/c1-11-4-7-15(24-11)17(2,22)10-20-16(21)19-9-12-5-6-14(23-3)13(18)8-12/h4-8,22H,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyVXJOJAFTJJFGLR-UHFFFAOYSA-N
XLogP2.44
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxy-3-methylsulfanylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468543
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(3,4,5-trifluorophenyl)urea
CID 111475072
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111503988
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 111912225
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111506383
1-(2-ethoxy-4-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111473863
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111506172
1-(2-chloro-5-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111474596
(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 124881517
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[1-(4-methoxyphenyl)propyl]urea
CID 111504080
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (CID 111479428) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is COc1ccc(CNC(=O)NCC(C)(O)c2ccc(C)o2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The InChIKey is VXJOJAFTJJFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-11-4-7-15(24-11)17(2,22)10-20-16(21)19-9-12-5-6-14(23-3)13(18)8-12/h4-8,22H,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea has a molecular weight of 336.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is sourced from PubChem (CID 111479428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).