3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea

C26H34FN3O2 — CID 156782379

IUPAC3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCc1ccc(OC2CCC2)cc1)N(CCN1CCCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C26H34FN3O2/c27-23-11-7-22(8-12-23)20-30(18-17-29-15-2-1-3-16-29)26(31)28-19-21-9-13-25(14-10-21)32-24-5-4-6-24/h7-14,24H,1-6,15-20H2,(H,28,31)
InChIKeyZWCSLZRGCHKFHD-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.95
Rot. Bonds9

About 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea

3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea (PubChem CID 156782379) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
PubChem CID156782379
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCc1ccc(OC2CCC2)cc1)N(CCN1CCCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C26H34FN3O2/c27-23-11-7-22(8-12-23)20-30(18-17-29-15-2-1-3-16-29)26(31)28-19-21-9-13-25(14-10-21)32-24-5-4-6-24/h7-14,24H,1-6,15-20H2,(H,28,31)
InChIKeyZWCSLZRGCHKFHD-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 156782432
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702545
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782442
3-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 60614756
N-[(4-cyclohexyloxyphenyl)methyl]piperidine-4-carboxamide
CID 119312792
[4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]methylurea
CID 119133486
1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782370
N-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide
CID 42527447
1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 10393803
1-acetyl-N-[(4-cyclopentyloxyphenyl)methyl]piperidine-4-carboxamide
CID 110793800
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
CID 42709552

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea (CID 156782379) is 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea is O=C(NCc1ccc(OC2CCC2)cc1)N(CCN1CCCCC1)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is ZWCSLZRGCHKFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c27-23-11-7-22(8-12-23)20-30(18-17-29-15-2-1-3-16-29)26(31)28-19-21-9-13-25(14-10-21)32-24-5-4-6-24/h7-14,24H,1-6,15-20H2,(H,28,31).
What are the key properties of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea?
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 439.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 156782379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).