1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea

C22H26FN3O3 — CID 22430469

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CCc2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26FN3O3/c23-18-3-1-16(2-4-18)7-10-26-11-8-17(9-12-26)14-24-22(27)25-19-5-6-20-21(13-19)29-15-28-20/h1-6,13,17H,7-12,14-15H2,(H2,24,25,27)
InChIKeyWZGRSBJGCNDBQN-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.63
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea (PubChem CID 22430469) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
PubChem CID22430469
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CCc2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26FN3O3/c23-18-3-1-16(2-4-18)7-10-26-11-8-17(9-12-26)14-24-22(27)25-19-5-6-20-21(13-19)29-15-28-20/h1-6,13,17H,7-12,14-15H2,(H2,24,25,27)
InChIKeyWZGRSBJGCNDBQN-UHFFFAOYSA-N
XLogP3.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
CID 27241041
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
1-(cyclohexylmethyl)-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606675
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetamide
CID 43815899
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea (CID 22430469) is 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea is O=C(NCC1CCN(CCc2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea?
The InChIKey is WZGRSBJGCNDBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-18-3-1-16(2-4-18)7-10-26-11-8-17(9-12-26)14-24-22(27)25-19-5-6-20-21(13-19)29-15-28-20/h1-6,13,17H,7-12,14-15H2,(H2,24,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea has a molecular weight of 399.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).