1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea

C26H34FN3O2 — CID 143567878

IUPAC1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESC=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIInChI=1S/C26H34FN3O2/c1-4-20(2)19-32-25-11-7-21(8-12-25)17-28-26(31)30(24-13-15-29(3)16-14-24)18-22-5-9-23(27)10-6-22/h4-12,20,24H,1,13-19H2,2-3H3,(H,28,31)
InChIKeyBICZPEZTPJHJBJ-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.83
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea

1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 143567878) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID143567878
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESC=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIInChI=1S/C26H34FN3O2/c1-4-20(2)19-32-25-11-7-21(8-12-25)17-28-26(31)30(24-13-15-29(3)16-14-24)18-22-5-9-23(27)10-6-22/h4-12,20,24H,1,13-19H2,2-3H3,(H,28,31)
InChIKeyBICZPEZTPJHJBJ-UHFFFAOYSA-N
XLogP4.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
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
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid
CID 11556695
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
CID 10482665
1-[dideuterio-(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
CID 25159373
methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46935344
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea (CID 143567878) is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea is C=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is BICZPEZTPJHJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-4-20(2)19-32-25-11-7-21(8-12-25)17-28-26(31)30(24-13-15-29(3)16-14-24)18-22-5-9-23(27)10-6-22/h4-12,20,24H,1,13-19H2,2-3H3,(H,28,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 439.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 143567878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).