3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea

C20H23ClN2O3 — CID 55769995

IUPAC3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O3/c1-3-23(12-17-13-25-18-9-4-5-10-19(18)26-17)20(24)22-14(2)15-7-6-8-16(21)11-15/h4-11,14,17H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyOFXIXOONJMYWOK-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.27
Rot. Bonds5

About 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea

3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea (PubChem CID 55769995) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea
PubChem CID55769995
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O3/c1-3-23(12-17-13-25-18-9-4-5-10-19(18)26-17)20(24)22-14(2)15-7-6-8-16(21)11-15/h4-11,14,17H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyOFXIXOONJMYWOK-UHFFFAOYSA-N
XLogP4.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94172078
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 95130530
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 94122786
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
CID 21148362
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-methylbutanamide
CID 61260918
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 55402185
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea
CID 60597803
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea?
The IUPAC name of 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea (CID 55769995) is 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea.
What is the SMILES notation for 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea?
The canonical SMILES for 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea is CCN(CC1COc2ccccc2O1)C(=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea?
The InChIKey is OFXIXOONJMYWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-3-23(12-17-13-25-18-9-4-5-10-19(18)26-17)20(24)22-14(2)15-7-6-8-16(21)11-15/h4-11,14,17H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea?
3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea has a molecular weight of 374.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea is sourced from PubChem (CID 55769995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).