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

C23H29N3O4 — CID 10787782

IUPAC1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea
SMILESO=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1
InChIInChI=1S/C23H29N3O4/c27-19-7-5-18(6-8-19)25-23(28)24-12-9-17-10-13-26(14-11-17)15-20-16-29-21-3-1-2-4-22(21)30-20/h1-8,17,20,27H,9-16H2,(H2,24,25,28)
InChIKeyYYCJXQMVIXDIPD-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.46
Rot. Bonds6

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

1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea (PubChem CID 10787782) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea
PubChem CID10787782
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea
SMILESO=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1
InChIInChI=1S/C23H29N3O4/c27-19-7-5-18(6-8-19)25-23(28)24-12-9-17-10-13-26(14-11-17)15-20-16-29-21-3-1-2-4-22(21)30-20/h1-8,17,20,27H,9-16H2,(H2,24,25,28)
InChIKeyYYCJXQMVIXDIPD-UHFFFAOYSA-N
XLogP3.46
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25014697
2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-(2-(2,3-dihydro-2-methyl-1,4-benzodioxin-2-yl)-2-hydroxyethyl)-4-piperidinyl)-, (+-)-
CID 3076091
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-methoxy-phenyl)-urea
CID 10741057
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-phenyl-urea
CID 10834528
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperazine-1-carboxamide
CID 1474781
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-phenyl-imidazolidin-2-one
CID 9888447
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-phenyl-tetrahydro-pyrimidin-2-one
CID 10503029
N-(8-hydroxy-1,4-benzodioxan-2-ylmethyl)-1-[1-(2-methoxyphenyl) piperid-4-yl]methylamine
CID 10572092
(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-phenyl-piperidin-4-ylmethyl)-amine
CID 10664759
(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1-(4-methoxy-phenyl)-piperidin-4-ylmethyl]-amine
CID 10690393
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
CID 10761543
(S)-(-)-N-(1,4-benzodioxan-2-ylmethyl)-1-[1-(2-methoxyphenyl)-piperid-4-yl]methylamine
CID 10785265

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-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea (CID 10787782) is 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea is O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1.
What is the InChIKey of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea?
The InChIKey is YYCJXQMVIXDIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-19-7-5-18(6-8-19)25-23(28)24-12-9-17-10-13-26(14-11-17)15-20-16-29-21-3-1-2-4-22(21)30-20/h1-8,17,20,27H,9-16H2,(H2,24,25,28).
What are the key properties of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea?
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-hydroxyphenyl)urea has a molecular weight of 411.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(4-hydroxyphenyl)urea is sourced from PubChem (CID 10787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).