3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea

C15H20N2O4 — CID 94030371

IUPAC3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
SMILESC[C@H](NC(=O)N(CCO)C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O4/c1-10(11-2-5-13-14(8-11)21-9-20-13)16-15(19)17(6-7-18)12-3-4-12/h2,5,8,10,12,18H,3-4,6-7,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyLWRHSFRRNSJAKR-JTQLQIEISA-N
MW292.34 g/mol
LogP1.64
Rot. Bonds5

About 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea

3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea (PubChem CID 94030371) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
PubChem CID94030371
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
SMILESC[C@H](NC(=O)N(CCO)C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O4/c1-10(11-2-5-13-14(8-11)21-9-20-13)16-15(19)17(6-7-18)12-3-4-12/h2,5,8,10,12,18H,3-4,6-7,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyLWRHSFRRNSJAKR-JTQLQIEISA-N
XLogP1.64
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea (CID 94030371) is 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea is C[C@H](NC(=O)N(CCO)C1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
The InChIKey is LWRHSFRRNSJAKR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(11-2-5-13-14(8-11)21-9-20-13)16-15(19)17(6-7-18)12-3-4-12/h2,5,8,10,12,18H,3-4,6-7,9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea?
3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea has a molecular weight of 292.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 94030371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).