1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea

C21H26N2O4 — CID 60547355

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NCCOc1ccccc1C
InChIInChI=1S/C21H26N2O4/c1-3-23(14-17-15-26-19-10-6-7-11-20(19)27-17)21(24)22-12-13-25-18-9-5-4-8-16(18)2/h4-11,17H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyQVDQQHVXNDJFIF-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.25
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea (PubChem CID 60547355) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
PubChem CID60547355
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NCCOc1ccccc1C
InChIInChI=1S/C21H26N2O4/c1-3-23(14-17-15-26-19-10-6-7-11-20(19)27-17)21(24)22-12-13-25-18-9-5-4-8-16(18)2/h4-11,17H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyQVDQQHVXNDJFIF-UHFFFAOYSA-N
XLogP3.25
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601900
(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94633935
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 95134133
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea
CID 55473384
3-[2-(2-methylphenoxy)ethyl]-1,1-dipropylurea
CID 112969805
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047807
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea
CID 60597803
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea
CID 48738687
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94030335
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
CID 21148362
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea (CID 60547355) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea is CCN(CC1COc2ccccc2O1)C(=O)NCCOc1ccccc1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea?
The InChIKey is QVDQQHVXNDJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-23(14-17-15-26-19-10-6-7-11-20(19)27-17)21(24)22-12-13-25-18-9-5-4-8-16(18)2/h4-11,17H,3,12-15H2,1-2H3,(H,22,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea has a molecular weight of 370.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea is sourced from PubChem (CID 60547355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).