3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H31IN4O2 — CID 109383921

IUPAC3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccco1)N1CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H30N4O2.HI/c1-19-18(21(2)13-15-7-11-23-14-15)20-12-16(17-6-5-10-24-17)22-8-3-4-9-22;/h5-6,10,15-16H,3-4,7-9,11-14H2,1-2H3,(H,19,20);1H
InChIKeyMUCMXYWGIAUHMT-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.58
Rot. Bonds6

About 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383921) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383921
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccco1)N1CCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H30N4O2.HI/c1-19-18(21(2)13-15-7-11-23-14-15)20-12-16(17-6-5-10-24-17)22-8-3-4-9-22;/h5-6,10,15-16H,3-4,7-9,11-14H2,1-2H3,(H,19,20);1H
InChIKeyMUCMXYWGIAUHMT-UHFFFAOYSA-N
XLogP2.58
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385010
1,2-dimethyl-3-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386530
2-[[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885752
2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907042
1-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94154069
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94154068
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641963
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114411
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109385383

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383921) is 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(c1ccco1)N1CCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is MUCMXYWGIAUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-19-18(21(2)13-15-7-11-23-14-15)20-12-16(17-6-5-10-24-17)22-8-3-4-9-22;/h5-6,10,15-16H,3-4,7-9,11-14H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).