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

C25H32FN3O2 — CID 156782432

IUPAC3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCc1ccc(OC2CCC2)cc1)N(CCN1CCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C25H32FN3O2/c26-22-10-6-21(7-11-22)19-29(17-16-28-14-1-2-15-28)25(30)27-18-20-8-12-24(13-9-20)31-23-4-3-5-23/h6-13,23H,1-5,14-19H2,(H,27,30)
InChIKeySCRVUYUKYJBNKU-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.56
Rot. Bonds9

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

3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 156782432) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID156782432
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCc1ccc(OC2CCC2)cc1)N(CCN1CCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C25H32FN3O2/c26-22-10-6-21(7-11-22)19-29(17-16-28-14-1-2-15-28)25(30)27-18-20-8-12-24(13-9-20)31-23-4-3-5-23/h6-13,23H,1-5,14-19H2,(H,27,30)
InChIKeySCRVUYUKYJBNKU-UHFFFAOYSA-N
XLogP4.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
CID 156782379
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
[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
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
3-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 60614756
N-[(4-cyclohexyloxyphenyl)methyl]piperidine-4-carboxamide
CID 119312792
(1S,5R)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97220943

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 156782432) is 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is O=C(NCc1ccc(OC2CCC2)cc1)N(CCN1CCCC1)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is SCRVUYUKYJBNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c26-22-10-6-21(7-11-22)19-29(17-16-28-14-1-2-15-28)25(30)27-18-20-8-12-24(13-9-20)31-23-4-3-5-23/h6-13,23H,1-5,14-19H2,(H,27,30).
What are the key properties of 3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 425.55 g/mol, XLogP of 4.56, 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-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 156782432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).