3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea

C17H24N2O3 — CID 86801478

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O3/c1-5-8-19(4)16(20)18-12-17(2,3)13-6-7-14-15(11-13)22-10-9-21-14/h5-7,11H,1,8-10,12H2,2-4H3,(H,18,20)
InChIKeyFXERPMHFZIABHV-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea (PubChem CID 86801478) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea
PubChem CID86801478
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O3/c1-5-8-19(4)16(20)18-12-17(2,3)13-6-7-14-15(11-13)22-10-9-21-14/h5-7,11H,1,8-10,12H2,2-4H3,(H,18,20)
InChIKeyFXERPMHFZIABHV-UHFFFAOYSA-N
XLogP2.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylbenzamide
CID 113090578
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-methoxypropanamide
CID 120987990
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
CID 136579753
(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120628514

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea (CID 86801478) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea is C=CCN(C)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea?
The InChIKey is FXERPMHFZIABHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-8-19(4)16(20)18-12-17(2,3)13-6-7-14-15(11-13)22-10-9-21-14/h5-7,11H,1,8-10,12H2,2-4H3,(H,18,20).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea has a molecular weight of 304.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-prop-2-enylurea is sourced from PubChem (CID 86801478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).