1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea

C23H30FN3O3 — CID 86904453

IUPAC1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(CCOCCOc2ccccc2)C1)Nc1cccc(F)c1
InChIInChI=1S/C23H30FN3O3/c24-20-7-4-8-21(16-20)26-23(28)25-17-19-6-5-11-27(18-19)12-13-29-14-15-30-22-9-2-1-3-10-22/h1-4,7-10,16,19H,5-6,11-15,17-18H2,(H2,25,26,28)
InChIKeyOLRVWXZWXFZBTG-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.75
Rot. Bonds10

About 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea

1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea (PubChem CID 86904453) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea
PubChem CID86904453
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(CCOCCOc2ccccc2)C1)Nc1cccc(F)c1
InChIInChI=1S/C23H30FN3O3/c24-20-7-4-8-21(16-20)26-23(28)25-17-19-6-5-11-27(18-19)12-13-29-14-15-30-22-9-2-1-3-10-22/h1-4,7-10,16,19H,5-6,11-15,17-18H2,(H2,25,26,28)
InChIKeyOLRVWXZWXFZBTG-UHFFFAOYSA-N
XLogP3.75
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-[[(3R)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]urea
CID 95249817
1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120848105
1-(3-fluorophenyl)-3-[[(3S)-1-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]piperidin-3-yl]methyl]urea
CID 124859538
1-(3-fluorophenyl)-3-[[(3R)-1-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]piperidin-3-yl]methyl]urea
CID 124859539
1-(3-fluorophenyl)-3-[[1-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperidin-3-yl]methyl]urea
CID 71908791
N'-(3-fluorophenyl)-N-[[(3R)-1-propylpiperidin-3-yl]methyl]oxamide
CID 95197793
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-[2-(3-fluorophenoxy)ethyl]-N-phenylpiperidine-3-carboxamide
CID 46444102
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 122053596
tert-butyl N-[[1-[3-(3-fluoroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
CID 60614622

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea (CID 86904453) is 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea is O=C(NCC1CCCN(CCOCCOc2ccccc2)C1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea?
The InChIKey is OLRVWXZWXFZBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c24-20-7-4-8-21(16-20)26-23(28)25-17-19-6-5-11-27(18-19)12-13-29-14-15-30-22-9-2-1-3-10-22/h1-4,7-10,16,19H,5-6,11-15,17-18H2,(H2,25,26,28).
What are the key properties of 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea has a molecular weight of 415.51 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 86904453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).