1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide

C19H32IN3O4 — CID 110052427

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\NCCc1ccco1)NCC1COC2(CCOCC2)O1.I
InChIInChI=1S/C19H31N3O4.HI/c1-15(2)12-21-18(20-8-5-16-4-3-9-24-16)22-13-17-14-25-19(26-17)6-10-23-11-7-19;/h3-4,9,15,17H,5-8,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyPUTHHUJVZGEAAH-UHFFFAOYSA-N
MW493.39 g/mol
LogP2.55
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110052427) has the molecular formula C19H32IN3O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide
PubChem CID110052427
Molecular FormulaC19H32IN3O4
Molecular Weight493.39 g/mol
Exact Mass493.14
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\NCCc1ccco1)NCC1COC2(CCOCC2)O1.I
InChIInChI=1S/C19H31N3O4.HI/c1-15(2)12-21-18(20-8-5-16-4-3-9-24-16)22-13-17-14-25-19(26-17)6-10-23-11-7-19;/h3-4,9,15,17H,5-8,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyPUTHHUJVZGEAAH-UHFFFAOYSA-N
XLogP2.55
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[[2-(furan-2-yl)ethylamino]-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110051362
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355
2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110050980
N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033666
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine
CID 110058984
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111770058
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
1-[2-(furan-2-yl)ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111651778
1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110051019
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylprop-2-enyl)guanidine
CID 136922967
1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide (CID 110052427) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide is CC(C)C/N=C(\NCCc1ccco1)NCC1COC2(CCOCC2)O1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PUTHHUJVZGEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4.HI/c1-15(2)12-21-18(20-8-5-16-4-3-9-24-16)22-13-17-14-25-19(26-17)6-10-23-11-7-19;/h3-4,9,15,17H,5-8,10-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110052427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).