1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea

C24H31N3O3 — CID 10740272

IUPAC1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea
SMILESO=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1
InChIInChI=1S/C24H31N3O3/c28-24(26-16-20-6-2-1-3-7-20)25-13-10-19-11-14-27(15-12-19)17-21-18-29-22-8-4-5-9-23(22)30-21/h1-9,19,21H,10-18H2,(H2,25,26,28)
InChIKeyAZTPXOVZDKZKIX-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.43
Rot. Bonds7

About 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea

1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea (PubChem CID 10740272) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea
PubChem CID10740272
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea
SMILESO=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1
InChIInChI=1S/C24H31N3O3/c28-24(26-16-20-6-2-1-3-7-20)25-13-10-19-11-14-27(15-12-19)17-21-18-29-22-8-4-5-9-23(22)30-21/h1-9,19,21H,10-18H2,(H2,25,26,28)
InChIKeyAZTPXOVZDKZKIX-UHFFFAOYSA-N
XLogP3.43
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea (CID 10740272) is 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea is O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea?
The InChIKey is AZTPXOVZDKZKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-24(26-16-20-6-2-1-3-7-20)25-13-10-19-11-14-27(15-12-19)17-21-18-29-22-8-4-5-9-23(22)30-21/h1-9,19,21H,10-18H2,(H2,25,26,28).
What are the key properties of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea?
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea has a molecular weight of 409.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 10740272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).