1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea

C19H28N2O5 — CID 59922413

IUPAC1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea
SMILESCCNC(=O)N(Cc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C19H28N2O5/c1-5-20-18(22)21(11-13-9-7-6-8-10-13)12-14-15(23-4)16-17(24-14)26-19(2,3)25-16/h6-10,14-17H,5,11-12H2,1-4H3,(H,20,22)/t14-,15+,16-,17-/m1/s1
InChIKeyXEZUPJIMZDZRRQ-YYIAUSFCSA-N
MW364.44 g/mol
LogP2.11
Rot. Bonds6

About 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea

1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea (PubChem CID 59922413) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea.

Molecular Properties

Compound Name1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea
PubChem CID59922413
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea
SMILESCCNC(=O)N(Cc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C19H28N2O5/c1-5-20-18(22)21(11-13-9-7-6-8-10-13)12-14-15(23-4)16-17(24-14)26-19(2,3)25-16/h6-10,14-17H,5,11-12H2,1-4H3,(H,20,22)/t14-,15+,16-,17-/m1/s1
InChIKeyXEZUPJIMZDZRRQ-YYIAUSFCSA-N
XLogP2.11
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea with MolForge

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Related Compounds

5-(N-benzyl)amino-5-deoxy-1,2-O-isopropylidene-3-O-methyl-a-D-xylo-furanosyl)-(R,S)-2,3,3,3-tetrafluoropropanamide
CID 139178093
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl(benzylcarbamoyl)amino]propanamide
CID 76326688
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylcarbamoylamino)propanamide
CID 76326689
1-[2-(Dimethylamino)ethyl]-3-(1,3-dioxolan-4-ylmethyl)-1-[(2-fluorophenyl)methyl]urea
CID 132314972
1-(1,4-Dioxaspiro[4.4]nonan-2-ylmethyl)-3-benzylurea
CID 49748727
(3R,3aS,6aR)-N-benzyl-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
CID 134689208
(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
CID 134689950
(3R,3aS,6aR)-N-benzyl-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
CID 134690471
1-Benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea
CID 10133385
3-Ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1-(2-phenylethyl)urea
CID 10177688
[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium
CID 59290343
1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-ethyl-1-(2-phenylethyl)urea
CID 59922396

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea?
The IUPAC name of 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea (CID 59922413) is 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea.
What is the SMILES notation for 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea?
The canonical SMILES for 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea is CCNC(=O)N(Cc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea?
The InChIKey is XEZUPJIMZDZRRQ-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-20-18(22)21(11-13-9-7-6-8-10-13)12-14-15(23-4)16-17(24-14)26-19(2,3)25-16/h6-10,14-17H,5,11-12H2,1-4H3,(H,20,22)/t14-,15+,16-,17-/m1/s1.
What are the key properties of 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea?
1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea has a molecular weight of 364.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzyl-3-ethylurea is sourced from PubChem (CID 59922413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).