1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea

C19H22N2O3 — CID 42725590

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
SMILESCCNC(=O)N(Cc1ccc2c(c1)OCO2)C(C)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-20-19(22)21(14(2)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)24-13-23-17/h4-11,14H,3,12-13H2,1-2H3,(H,20,22)
InChIKeyBXWQUFDSYAJHHN-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.71
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea (PubChem CID 42725590) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
PubChem CID42725590
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
SMILESCCNC(=O)N(Cc1ccc2c(c1)OCO2)C(C)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-20-19(22)21(14(2)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)24-13-23-17/h4-11,14H,3,12-13H2,1-2H3,(H,20,22)
InChIKeyBXWQUFDSYAJHHN-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
CID 42725637
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 42776672
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42725116
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
CID 42724864
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(2-phenylpropyl)acetamide
CID 18144830
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42657111
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 124977413

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea (CID 42725590) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea is CCNC(=O)N(Cc1ccc2c(c1)OCO2)C(C)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea?
The InChIKey is BXWQUFDSYAJHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-20-19(22)21(14(2)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)24-13-23-17/h4-11,14H,3,12-13H2,1-2H3,(H,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea has a molecular weight of 326.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea is sourced from PubChem (CID 42725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).