3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide

C16H28IN3O2 — CID 109383690

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCCc1ccco1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H27N3O2.HI/c1-3-8-17-16(18-9-6-15-5-4-10-21-15)19(2)12-14-7-11-20-13-14;/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,17,18);1H
InChIKeyORYMTPRYPFMCSD-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.76
Rot. Bonds7

About 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide

3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide (PubChem CID 109383690) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
PubChem CID109383690
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCCc1ccco1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H27N3O2.HI/c1-3-8-17-16(18-9-6-15-5-4-10-21-15)19(2)12-14-7-11-20-13-14;/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,17,18);1H
InChIKeyORYMTPRYPFMCSD-UHFFFAOYSA-N
XLogP2.76
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 109386983
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109385784
2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061189
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059768
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 110058074
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine
CID 110057708
3-(furan-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 91905754
1-[2-(furan-2-yl)ethyl]-3-[3-(oxolan-3-yloxy)propyl]-2-propylguanidine;hydroiodide
CID 110058995
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-butyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methylguanidine
CID 110053986

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide (CID 109383690) is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide is CCC/N=C(\NCCc1ccco1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
The InChIKey is ORYMTPRYPFMCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-3-8-17-16(18-9-6-15-5-4-10-21-15)19(2)12-14-7-11-20-13-14;/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,17,18);1H.
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide is sourced from PubChem (CID 109383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).