1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea

C18H20N2O3 — CID 17182096

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-12-3-6-15(7-4-12)20-18(21)19-13(2)14-5-8-16-17(11-14)23-10-9-22-16/h3-8,11,13H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyDUNTUAZWYJDUKI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.65
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea (PubChem CID 17182096) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
PubChem CID17182096
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-12-3-6-15(7-4-12)20-18(21)19-13(2)14-5-8-16-17(11-14)23-10-9-22-16/h3-8,11,13H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyDUNTUAZWYJDUKI-UHFFFAOYSA-N
XLogP3.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9347452
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 9117038
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea (CID 17182096) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea?
The InChIKey is DUNTUAZWYJDUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-3-6-15(7-4-12)20-18(21)19-13(2)14-5-8-16-17(11-14)23-10-9-22-16/h3-8,11,13H,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea has a molecular weight of 312.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 17182096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).