1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea

C17H18N2O3 — CID 51301780

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
SMILESCc1ccccc1C(C)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-11-5-3-4-6-14(11)12(2)18-17(20)19-13-7-8-15-16(9-13)22-10-21-15/h3-9,12H,10H2,1-2H3,(H2,18,19,20)
InChIKeyCKWKKTAIVPZENS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.61
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea (PubChem CID 51301780) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
PubChem CID51301780
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
SMILESCc1ccccc1C(C)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-11-5-3-4-6-14(11)12(2)18-17(20)19-13-7-8-15-16(9-13)22-10-21-15/h3-9,12H,10H2,1-2H3,(H2,18,19,20)
InChIKeyCKWKKTAIVPZENS-UHFFFAOYSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893226
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 970388
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 17401729
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea (CID 51301780) is 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea is Cc1ccccc1C(C)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea?
The InChIKey is CKWKKTAIVPZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-5-3-4-6-14(11)12(2)18-17(20)19-13-7-8-15-16(9-13)22-10-21-15/h3-9,12H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea has a molecular weight of 298.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea is sourced from PubChem (CID 51301780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).