methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate

C18H18N2O5 — CID 17218066

IUPACmethyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O5/c1-11(13-5-8-15-16(9-13)25-10-24-15)19-18(22)20-14-6-3-12(4-7-14)17(21)23-2/h3-9,11H,10H2,1-2H3,(H2,19,20,22)
InChIKeyAHKAAKYFRSRTAC-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate

methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate (PubChem CID 17218066) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
PubChem CID17218066
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O5/c1-11(13-5-8-15-16(9-13)25-10-24-15)19-18(22)20-14-6-3-12(4-7-14)17(21)23-2/h3-9,11H,10H2,1-2H3,(H2,19,20,22)
InChIKeyAHKAAKYFRSRTAC-UHFFFAOYSA-N
XLogP3.08
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55750628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate (CID 17218066) is methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate?
The InChIKey is AHKAAKYFRSRTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11(13-5-8-15-16(9-13)25-10-24-15)19-18(22)20-14-6-3-12(4-7-14)17(21)23-2/h3-9,11H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate?
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 17218066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).