3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea

C16H23FN2O3 — CID 143763798

IUPAC3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
SMILESCC[C@@H](CCC(C)=O)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C16H23FN2O3/c1-4-13(9-8-11(2)20)19(3)16(22)18-10-12-6-5-7-14(17)15(12)21/h5-7,13,21H,4,8-10H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyAXWHRCHTGXESTP-ZDUSSCGKSA-N
MW310.37 g/mol
LogP2.82
Rot. Bonds7

About 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea

3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea (PubChem CID 143763798) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea.

Molecular Properties

Compound Name3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
PubChem CID143763798
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
SMILESCC[C@@H](CCC(C)=O)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C16H23FN2O3/c1-4-13(9-8-11(2)20)19(3)16(22)18-10-12-6-5-7-14(17)15(12)21/h5-7,13,21H,4,8-10H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyAXWHRCHTGXESTP-ZDUSSCGKSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
CID 143763631
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
CID 143763894
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
CID 143764065
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
1-(3-fluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87655528
1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine
CID 143763723
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
N-ethyl-2-[(3-fluoro-2-hydroxyphenyl)methyl-methylamino]acetamide
CID 112616212

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea?
The IUPAC name of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea (CID 143763798) is 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea.
What is the SMILES notation for 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea?
The canonical SMILES for 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea is CC[C@@H](CCC(C)=O)N(C)C(=O)NCc1cccc(F)c1O.
What is the InChIKey of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea?
The InChIKey is AXWHRCHTGXESTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-4-13(9-8-11(2)20)19(3)16(22)18-10-12-6-5-7-14(17)15(12)21/h5-7,13,21H,4,8-10H2,1-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea?
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea has a molecular weight of 310.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea is sourced from PubChem (CID 143763798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).