1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

C20H28N2O4 — CID 95258509

IUPAC1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESCCN(C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C20H28N2O4/c1-2-22(14-16-7-6-12-24-16)19(23)21-15-8-9-17-18(13-15)26-20(25-17)10-4-3-5-11-20/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyLHYDFRXIQVUWBU-MRXNPFEDSA-N
MW360.45 g/mol
LogP4.15
Rot. Bonds4

About 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (PubChem CID 95258509) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.

Molecular Properties

Compound Name1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
PubChem CID95258509
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESCCN(C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C20H28N2O4/c1-2-22(14-16-7-6-12-24-16)19(23)21-15-8-9-17-18(13-15)26-20(25-17)10-4-3-5-11-20/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyLHYDFRXIQVUWBU-MRXNPFEDSA-N
XLogP4.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea with MolForge

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Related Compounds

1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032879
methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
3-(3,5-difluoro-4-methoxyphenyl)-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95258787
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 99583995
5-[[ethyl-[[(2S)-oxan-2-yl]methyl]carbamoyl]amino]-2-methoxy-N-methylbenzamide
CID 126450011
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
CID 97271790
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
3-[[(2S)-oxolan-2-yl]methylsulfamoyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 25399450

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The IUPAC name of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (CID 95258509) is 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.
What is the SMILES notation for 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The canonical SMILES for 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is CCN(C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The InChIKey is LHYDFRXIQVUWBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-22(14-16-7-6-12-24-16)19(23)21-15-8-9-17-18(13-15)26-20(25-17)10-4-3-5-11-20/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,21,23)/t16-/m1/s1.
What are the key properties of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea has a molecular weight of 360.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is sourced from PubChem (CID 95258509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).