1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea

C17H26FN3O3 — CID 97455332

IUPAC1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
SMILESCOc1cc(NC(=O)NCCCN2CCCC[C@H]2CO)ccc1F
InChIInChI=1S/C17H26FN3O3/c1-24-16-11-13(6-7-15(16)18)20-17(23)19-8-4-10-21-9-3-2-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyZHAURGCYWXPOGZ-AWEZNQCLSA-N
MW339.41 g/mol
LogP2.19
Rot. Bonds7

About 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea

1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea (PubChem CID 97455332) has the molecular formula C17H26FN3O3 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
PubChem CID97455332
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
SMILESCOc1cc(NC(=O)NCCCN2CCCC[C@H]2CO)ccc1F
InChIInChI=1S/C17H26FN3O3/c1-24-16-11-13(6-7-15(16)18)20-17(23)19-8-4-10-21-9-3-2-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyZHAURGCYWXPOGZ-AWEZNQCLSA-N
XLogP2.19
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
CID 97283901
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
5-[2-[(2R)-2-ethylpiperidin-1-yl]ethylcarbamoylamino]-2-fluorobenzamide
CID 95626206
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
CID 125171086
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
N-(3-amino-4-fluorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propanamide
CID 61406991
N-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684646

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea (CID 97455332) is 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea is COc1cc(NC(=O)NCCCN2CCCC[C@H]2CO)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea?
The InChIKey is ZHAURGCYWXPOGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-24-16-11-13(6-7-15(16)18)20-17(23)19-8-4-10-21-9-3-2-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea?
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea has a molecular weight of 339.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea is sourced from PubChem (CID 97455332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).