3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea

C18H29N3O3 — CID 100876976

IUPAC3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCOCCN(Cc1ccc(C)o1)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C18H29N3O3/c1-14-6-7-15(24-14)13-21(11-12-23-2)18(22)19-16-8-10-20-9-4-3-5-17(16)20/h6-7,16-17H,3-5,8-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
InChIKeyHAVZRFNTODNNRB-SJORKVTESA-N
MW335.45 g/mol
LogP2.37
Rot. Bonds6

About 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea

3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea (PubChem CID 100876976) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
PubChem CID100876976
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCOCCN(Cc1ccc(C)o1)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C18H29N3O3/c1-14-6-7-15(24-14)13-21(11-12-23-2)18(22)19-16-8-10-20-9-4-3-5-17(16)20/h6-7,16-17H,3-5,8-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
InChIKeyHAVZRFNTODNNRB-SJORKVTESA-N
XLogP2.37
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea with MolForge

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Related Compounds

1-(2-methoxyethyl)-3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 4238686
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 4079510
3-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 3882072
3-(2-ethylphenyl)-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 42773322
N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 42773278
4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024097
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
CID 100857771
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
CID 97082093
2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid
CID 63644972
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 100839263
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 94121385
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]urea
CID 124627279

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea?
The IUPAC name of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea (CID 100876976) is 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea.
What is the SMILES notation for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea?
The canonical SMILES for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea is COCCN(Cc1ccc(C)o1)C(=O)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea?
The InChIKey is HAVZRFNTODNNRB-SJORKVTESA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-6-7-15(24-14)13-21(11-12-23-2)18(22)19-16-8-10-20-9-4-3-5-17(16)20/h6-7,16-17H,3-5,8-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1.
What are the key properties of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea?
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea has a molecular weight of 335.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea is sourced from PubChem (CID 100876976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).