1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea

C21H26N2O4 — CID 108881829

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C21H26N2O4/c1-15-7-5-8-16(2)20(15)25-12-6-11-22-21(24)23-13-17-14-26-18-9-3-4-10-19(18)27-17/h3-5,7-10,17H,6,11-14H2,1-2H3,(H2,22,23,24)
InChIKeyWVWAHLLTWNBPON-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.21
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea (PubChem CID 108881829) 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)-3-[3-(2,6-dimethylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
PubChem CID108881829
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C21H26N2O4/c1-15-7-5-8-16(2)20(15)25-12-6-11-22-21(24)23-13-17-14-26-18-9-3-4-10-19(18)27-17/h3-5,7-10,17H,6,11-14H2,1-2H3,(H2,22,23,24)
InChIKeyWVWAHLLTWNBPON-UHFFFAOYSA-N
XLogP3.21
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
CID 38217151
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870838
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
CID 51928383
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7434452

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea (CID 108881829) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea is Cc1cccc(C)c1OCCCNC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The InChIKey is WVWAHLLTWNBPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15-7-5-8-16(2)20(15)25-12-6-11-22-21(24)23-13-17-14-26-18-9-3-4-10-19(18)27-17/h3-5,7-10,17H,6,11-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea has a molecular weight of 370.45 g/mol, XLogP of 3.21, 7 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-[3-(2,6-dimethylphenoxy)propyl]urea is sourced from PubChem (CID 108881829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).