3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea

C21H26FN3O2 — CID 68778887

IUPAC3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(O)cc2)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O2/c1-24-12-10-19(11-13-24)25(15-17-4-8-20(26)9-5-17)21(27)23-14-16-2-6-18(22)7-3-16/h2-9,19,26H,10-15H2,1H3,(H,23,27)
InChIKeyAIBGCMVCLGBDRE-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.34
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea

3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 68778887) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID68778887
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(O)cc2)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O2/c1-24-12-10-19(11-13-24)25(15-17-4-8-20(26)9-5-17)21(27)23-14-16-2-6-18(22)7-3-16/h2-9,19,26H,10-15H2,1H3,(H,23,27)
InChIKeyAIBGCMVCLGBDRE-UHFFFAOYSA-N
XLogP3.34
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 46935341
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea (CID 68778887) is 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(Cc2ccc(O)cc2)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is AIBGCMVCLGBDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-24-12-10-19(11-13-24)25(15-17-4-8-20(26)9-5-17)21(27)23-14-16-2-6-18(22)7-3-16/h2-9,19,26H,10-15H2,1H3,(H,23,27).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 68778887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).