1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

C17H31IN4O3 — CID 119141688

IUPAC1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CN(C)CCO1)NCC(C)(O)c1cc(C)oc1C.I
InChIInChI=1S/C17H30N4O3.HI/c1-12-8-15(13(2)24-12)17(3,22)11-20-16(18-4)19-9-14-10-21(5)6-7-23-14;/h8,14,22H,6-7,9-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyFJBMMSGRMJYRKK-UHFFFAOYSA-N
MW466.36 g/mol
LogP1.22
Rot. Bonds5

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 119141688) has the molecular formula C17H31IN4O3 and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
PubChem CID119141688
Molecular FormulaC17H31IN4O3
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CN(C)CCO1)NCC(C)(O)c1cc(C)oc1C.I
InChIInChI=1S/C17H30N4O3.HI/c1-12-8-15(13(2)24-12)17(3,22)11-20-16(18-4)19-9-14-10-21(5)6-7-23-14;/h8,14,22H,6-7,9-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyFJBMMSGRMJYRKK-UHFFFAOYSA-N
XLogP1.22
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
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

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 119141674
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158180
1-(2-bromoprop-2-enyl)-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141696
1-(2,2-dimethylcyclopropyl)-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141669
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119152398
tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884988
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111845377
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933198
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
1-(2-ethylbutyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111891427

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (CID 119141688) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CN(C)CCO1)NCC(C)(O)c1cc(C)oc1C.I.
What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FJBMMSGRMJYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3.HI/c1-12-8-15(13(2)24-12)17(3,22)11-20-16(18-4)19-9-14-10-21(5)6-7-23-14;/h8,14,22H,6-7,9-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119141688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).