1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea

C17H24N2O4 — CID 95733945

IUPAC1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@@H](NC(=O)NC(C)(C)c1ccc2c(c1)OCO2)[C@@H]1CCCO1
InChIInChI=1S/C17H24N2O4/c1-11(13-5-4-8-21-13)18-16(20)19-17(2,3)12-6-7-14-15(9-12)23-10-22-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,18,19,20)/t11-,13+/m1/s1
InChIKeyCFSSEHNGEAHFNR-YPMHNXCESA-N
MW320.39 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 95733945) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID95733945
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@@H](NC(=O)NC(C)(C)c1ccc2c(c1)OCO2)[C@@H]1CCCO1
InChIInChI=1S/C17H24N2O4/c1-11(13-5-4-8-21-13)18-16(20)19-17(2,3)12-6-7-14-15(9-12)23-10-22-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,18,19,20)/t11-,13+/m1/s1
InChIKeyCFSSEHNGEAHFNR-YPMHNXCESA-N
XLogP2.52
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
2,2,3-trimethyl-3-[1-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 65265903
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 124826012
2-cyclopropyl-2-[1-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61198697
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94021444
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94021442
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
CID 86901342
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95597203
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 95733945) is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea is C[C@@H](NC(=O)NC(C)(C)c1ccc2c(c1)OCO2)[C@@H]1CCCO1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is CFSSEHNGEAHFNR-YPMHNXCESA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(13-5-4-8-21-13)18-16(20)19-17(2,3)12-6-7-14-15(9-12)23-10-22-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,18,19,20)/t11-,13+/m1/s1.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 320.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 95733945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).