1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea

C19H22N2O4 — CID 108870838

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCC2COc3ccccc3O2)c(C)c1
InChIInChI=1S/C19H22N2O4/c1-13-7-8-16(14(2)9-13)24-12-21-19(22)20-10-15-11-23-17-5-3-4-6-18(17)25-15/h3-9,15H,10-12H2,1-2H3,(H2,20,21,22)
InChIKeySBHTWGCJWHBYFH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.78
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea (PubChem CID 108870838) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
PubChem CID108870838
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCC2COc3ccccc3O2)c(C)c1
InChIInChI=1S/C19H22N2O4/c1-13-7-8-16(14(2)9-13)24-12-21-19(22)20-10-15-11-23-17-5-3-4-6-18(17)25-15/h3-9,15H,10-12H2,1-2H3,(H2,20,21,22)
InChIKeySBHTWGCJWHBYFH-UHFFFAOYSA-N
XLogP2.78
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(2-bromo-4-methylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 38450543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
2-(2-chloro-5-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758361
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905601
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea (CID 108870838) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NCC2COc3ccccc3O2)c(C)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The InChIKey is SBHTWGCJWHBYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13-7-8-16(14(2)9-13)24-12-21-19(22)20-10-15-11-23-17-5-3-4-6-18(17)25-15/h3-9,15H,10-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea has a molecular weight of 342.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 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)-3-[(2,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108870838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).