1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

C16H22N2O3 — CID 5057406

IUPAC1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
SMILESO=C(NCC1COc2ccccc2O1)NC1CCCCC1
InChIInChI=1S/C16H22N2O3/c19-16(18-12-6-2-1-3-7-12)17-10-13-11-20-14-8-4-5-9-15(14)21-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H2,17,18,19)
InChIKeyYXXKSUVQKHWIJY-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.46
Rot. Bonds3

About 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea (PubChem CID 5057406) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
PubChem CID5057406
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
SMILESO=C(NCC1COc2ccccc2O1)NC1CCCCC1
InChIInChI=1S/C16H22N2O3/c19-16(18-12-6-2-1-3-7-12)17-10-13-11-20-14-8-4-5-9-15(14)21-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H2,17,18,19)
InChIKeyYXXKSUVQKHWIJY-UHFFFAOYSA-N
XLogP2.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47024868
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
1-cyclohexyl-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)urea
CID 110750914
N-cyclohexyl-2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111270991
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
CID 138009909
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 16582894
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The IUPAC name of 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea (CID 5057406) is 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea is O=C(NCC1COc2ccccc2O1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The InChIKey is YXXKSUVQKHWIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-16(18-12-6-2-1-3-7-12)17-10-13-11-20-14-8-4-5-9-15(14)21-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea has a molecular weight of 290.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea is sourced from PubChem (CID 5057406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).