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

C23H29N3O3 — CID 10834528

IUPAC1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea
SMILESO=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIInChI=1S/C23H29N3O3/c27-23(25-19-6-2-1-3-7-19)24-13-10-18-11-14-26(15-12-18)16-20-17-28-21-8-4-5-9-22(21)29-20/h1-9,18,20H,10-17H2,(H2,24,25,27)
InChIKeyMXHFBGKZQZRDCZ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.75
Rot. Bonds6

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

1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea (PubChem CID 10834528) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea
PubChem CID10834528
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea
SMILESO=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
InChIInChI=1S/C23H29N3O3/c27-23(25-19-6-2-1-3-7-19)24-13-10-18-11-14-26(15-12-18)16-20-17-28-21-8-4-5-9-22(21)29-20/h1-9,18,20H,10-17H2,(H2,24,25,27)
InChIKeyMXHFBGKZQZRDCZ-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea (CID 10834528) is 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea is O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea?
The InChIKey is MXHFBGKZQZRDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-23(25-19-6-2-1-3-7-19)24-13-10-18-11-14-26(15-12-18)16-20-17-28-21-8-4-5-9-22(21)29-20/h1-9,18,20H,10-17H2,(H2,24,25,27).
What are the key properties of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea?
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea has a molecular weight of 395.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 10834528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).