1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

C20H28N2O3 — CID 109398974

IUPAC1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(NC1C2CCOC2C12CCCC2)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H28N2O3/c23-12-11-22(14-15-6-2-1-3-7-15)19(24)21-17-16-8-13-25-18(16)20(17)9-4-5-10-20/h1-3,6-7,16-18,23H,4-5,8-14H2,(H,21,24)
InChIKeyMQFTWXJBZUGMAN-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.54
Rot. Bonds5

About 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (PubChem CID 109398974) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
PubChem CID109398974
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(NC1C2CCOC2C12CCCC2)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H28N2O3/c23-12-11-22(14-15-6-2-1-3-7-15)19(24)21-17-16-8-13-25-18(16)20(17)9-4-5-10-20/h1-3,6-7,16-18,23H,4-5,8-14H2,(H,21,24)
InChIKeyMQFTWXJBZUGMAN-UHFFFAOYSA-N
XLogP2.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea with MolForge

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Related Compounds

1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390229
1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97225282
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406
1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913070
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 98794380
1-benzyl-3-cyclohex-3-en-1-yl-1-(2-hydroxyethyl)urea
CID 111435351
1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
CID 110894883
1-benzyl-3-(1-cyclopentylpiperidin-4-yl)-1-(2-hydroxyethyl)urea
CID 111751499
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
CID 109391588
1-(aminomethyl)-N-benzyl-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 62115129
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109391587
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (CID 109398974) is 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The canonical SMILES for 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is O=C(NC1C2CCOC2C12CCCC2)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The InChIKey is MQFTWXJBZUGMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-12-11-22(14-15-6-2-1-3-7-15)19(24)21-17-16-8-13-25-18(16)20(17)9-4-5-10-20/h1-3,6-7,16-18,23H,4-5,8-14H2,(H,21,24).
What are the key properties of 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea has a molecular weight of 344.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is sourced from PubChem (CID 109398974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).