1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea

C18H20N2O5 — CID 26865685

IUPAC1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H20N2O5/c1-11(12-4-6-15-17(8-12)25-10-24-15)19-18(21)20-13-5-7-14(22-2)16(9-13)23-3/h4-9,11H,10H2,1-3H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyCCCQDVJIGGDOAK-LLVKDONJSA-N
MW344.37 g/mol
LogP3.32
Rot. Bonds5

About 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea

1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 26865685) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID26865685
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H20N2O5/c1-11(12-4-6-15-17(8-12)25-10-24-15)19-18(21)20-13-5-7-14(22-2)16(9-13)23-3/h4-9,11H,10H2,1-3H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyCCCQDVJIGGDOAK-LLVKDONJSA-N
XLogP3.32
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 40655610

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea (CID 26865685) is 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is CCCQDVJIGGDOAK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11(12-4-6-15-17(8-12)25-10-24-15)19-18(21)20-13-5-7-14(22-2)16(9-13)23-3/h4-9,11H,10H2,1-3H3,(H2,19,20,21)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea?
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 344.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 26865685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).