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

C21H24FN3O4 — CID 51119941

IUPAC1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(CC(O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24FN3O4/c22-15-2-4-16(5-3-15)23-21(27)24-17-7-9-25(10-8-17)12-18(26)14-1-6-19-20(11-14)29-13-28-19/h1-6,11,17-18,26H,7-10,12-13H2,(H2,23,24,27)
InChIKeyKUXCYZOHZGWDSR-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.87
Rot. Bonds5

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

1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 51119941) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
PubChem CID51119941
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(CC(O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24FN3O4/c22-15-2-4-16(5-3-15)23-21(27)24-17-7-9-25(10-8-17)12-18(26)14-1-6-19-20(11-14)29-13-28-19/h1-6,11,17-18,26H,7-10,12-13H2,(H2,23,24,27)
InChIKeyKUXCYZOHZGWDSR-UHFFFAOYSA-N
XLogP2.87
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 52533981
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467
N-[1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]acetamide
CID 49438404

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea (CID 51119941) is 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CCN(CC(O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is KUXCYZOHZGWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c22-15-2-4-16(5-3-15)23-21(27)24-17-7-9-25(10-8-17)12-18(26)14-1-6-19-20(11-14)29-13-28-19/h1-6,11,17-18,26H,7-10,12-13H2,(H2,23,24,27).
What are the key properties of 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 401.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 51119941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).