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

C20H30N2O5 — CID 59922396

IUPAC1-[[(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
SMILESCCNC(=O)N(CCc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C20H30N2O5/c1-5-21-19(23)22(12-11-14-9-7-6-8-10-14)13-15-16(24-4)17-18(25-15)27-20(2,3)26-17/h6-10,15-18H,5,11-13H2,1-4H3,(H,21,23)/t15-,16+,17-,18-/m1/s1
InChIKeyQAUXFRLPAPOOFK-XMTFNYHQSA-N
MW378.47 g/mol
LogP2.15
Rot. Bonds7

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]-3-ethyl-1-(2-phenylethyl)urea

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 (PubChem CID 59922396) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 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]-3-ethyl-1-(2-phenylethyl)urea.

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]-3-ethyl-1-(2-phenylethyl)urea
PubChem CID59922396
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
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]-3-ethyl-1-(2-phenylethyl)urea
SMILESCCNC(=O)N(CCc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C20H30N2O5/c1-5-21-19(23)22(12-11-14-9-7-6-8-10-14)13-15-16(24-4)17-18(25-15)27-20(2,3)26-17/h6-10,15-18H,5,11-13H2,1-4H3,(H,21,23)/t15-,16+,17-,18-/m1/s1
InChIKeyQAUXFRLPAPOOFK-XMTFNYHQSA-N
XLogP2.15
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.15
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]-3-ethyl-1-(2-phenylethyl)urea with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11781899
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-phenylethyl)urea
CID 44756392
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
N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine
CID 18655991
[(3aR,4R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylurea
CID 57940259
[(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]-1-benzyl-3-ethylurea
CID 59922413
(4S)-4-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-methyl-3-(3-phenylpropyl)imidazolidin-2-one
CID 69725629
N-[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-phenylpropan-1-amine
CID 69726309
(4S)-4-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-benzyl-1-methylimidazolidin-2-one
CID 69727007
N-[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-2-phenylpropan-1-amine
CID 69727612

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]-3-ethyl-1-(2-phenylethyl)urea?
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]-3-ethyl-1-(2-phenylethyl)urea (CID 59922396) 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]-3-ethyl-1-(2-phenylethyl)urea.
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]-3-ethyl-1-(2-phenylethyl)urea?
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]-3-ethyl-1-(2-phenylethyl)urea is CCNC(=O)N(CCc1ccccc1)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]-3-ethyl-1-(2-phenylethyl)urea?
The InChIKey is QAUXFRLPAPOOFK-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-21-19(23)22(12-11-14-9-7-6-8-10-14)13-15-16(24-4)17-18(25-15)27-20(2,3)26-17/h6-10,15-18H,5,11-13H2,1-4H3,(H,21,23)/t15-,16+,17-,18-/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]-3-ethyl-1-(2-phenylethyl)urea?
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 has a molecular weight of 378.47 g/mol, XLogP of 2.15, 7 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]-3-ethyl-1-(2-phenylethyl)urea is sourced from PubChem (CID 59922396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).