1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea

C17H27N3O3 — CID 100836192

IUPAC1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCc1ccco1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C17H27N3O3/c21-17(18-8-4-11-22-13-14-5-3-12-23-14)19-15-7-10-20-9-2-1-6-16(15)20/h3,5,12,15-16H,1-2,4,6-11,13H2,(H2,18,19,21)/t15-,16+/m1/s1
InChIKeyDAPLLRNSYSNNPA-CVEARBPZSA-N
MW321.42 g/mol
LogP2.11
Rot. Bonds7

About 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea (PubChem CID 100836192) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
PubChem CID100836192
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCc1ccco1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C17H27N3O3/c21-17(18-8-4-11-22-13-14-5-3-12-23-14)19-15-7-10-20-9-2-1-6-16(15)20/h3,5,12,15-16H,1-2,4,6-11,13H2,(H2,18,19,21)/t15-,16+/m1/s1
InChIKeyDAPLLRNSYSNNPA-CVEARBPZSA-N
XLogP2.11
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea with MolForge

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Related Compounds

1-[3-(furan-2-ylmethoxy)propyl]-3-(4-hydroxycyclohexyl)urea
CID 110892535
4-(azepan-1-ylmethyl)-N-[3-(furan-2-ylmethoxy)propyl]piperidine-1-carboxamide
CID 55794043
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111398922
1-(3,3-diphenylpropyl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 31964425
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]furan-2-carboxamide
CID 94121408
N-(cyclopentylmethyl)-3-(furan-2-ylmethoxy)propan-1-amine
CID 62071034
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 100893850
1-[3-(furan-2-ylmethoxy)propyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
CID 47040367
2-(azetidin-3-yl)-N-[3-(furan-2-ylmethoxy)propyl]acetamide
CID 64611617
3-amino-N-[3-(furan-2-ylmethoxy)propyl]cyclopentane-1-carboxamide
CID 66008372
4-(aminomethyl)-N-[3-(furan-2-ylmethoxy)propyl]cyclohexane-1-carboxamide
CID 79519433
3-ethoxy-N-[3-(furan-2-ylmethoxy)propyl]piperidine-1-carboxamide
CID 86843944

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea (CID 100836192) is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea.
What is the SMILES notation for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The canonical SMILES for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea is O=C(NCCCOCc1ccco1)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The InChIKey is DAPLLRNSYSNNPA-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N3O3/c21-17(18-8-4-11-22-13-14-5-3-12-23-14)19-15-7-10-20-9-2-1-6-16(15)20/h3,5,12,15-16H,1-2,4,6-11,13H2,(H2,18,19,21)/t15-,16+/m1/s1.
What are the key properties of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea has a molecular weight of 321.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea is sourced from PubChem (CID 100836192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).