1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea

C23H29N3O3 — CID 30304866

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C23H29N3O3/c27-23(24-15-18-8-9-21-22(14-18)29-13-12-28-21)25-16-19-6-2-3-7-20(19)17-26-10-4-1-5-11-26/h2-3,6-9,14H,1,4-5,10-13,15-17H2,(H2,24,25,27)
InChIKeyMCJYSZLFNSJVKK-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.44
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 30304866) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID30304866
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C23H29N3O3/c27-23(24-15-18-8-9-21-22(14-18)29-13-12-28-21)25-16-19-6-2-3-7-20(19)17-26-10-4-1-5-11-26/h2-3,6-9,14H,1,4-5,10-13,15-17H2,(H2,24,25,27)
InChIKeyMCJYSZLFNSJVKK-UHFFFAOYSA-N
XLogP3.44
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374076
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 39630812
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 112826529
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743895
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 134056885
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(furan-3-ylmethyl)urea
CID 51083551
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374653

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea (CID 30304866) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc2c(c1)OCCO2)NCc1ccccc1CN1CCCCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is MCJYSZLFNSJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-23(24-15-18-8-9-21-22(14-18)29-13-12-28-21)25-16-19-6-2-3-7-20(19)17-26-10-4-1-5-11-26/h2-3,6-9,14H,1,4-5,10-13,15-17H2,(H2,24,25,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 395.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 30304866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).