1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C17H30N4O2 — CID 119141674

IUPAC1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN1C)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C17H30N4O2/c1-12-9-15(13(2)23-12)17(3,22)11-20-16(18-4)19-10-14-7-6-8-21(14)5/h9,14,22H,6-8,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyDZBPQEUHEYDZNK-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.36
Rot. Bonds5

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 119141674) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID119141674
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN1C)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C17H30N4O2/c1-12-9-15(13(2)23-12)17(3,22)11-20-16(18-4)19-10-14-7-6-8-21(14)5/h9,14,22H,6-8,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyDZBPQEUHEYDZNK-UHFFFAOYSA-N
XLogP1.36
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(2-methylcyclopropyl)methyl]guanidine
CID 119141654
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119141688
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
CID 119141666
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119152398
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]-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
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671
2-(2,5-dimethylfuran-3-yl)-1-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 111755766
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(1-methylpiperidin-4-yl)urea
CID 111463952
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 119141674) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is C/N=C(\NCC1CCCN1C)NCC(C)(O)c1cc(C)oc1C.
What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is DZBPQEUHEYDZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-9-15(13(2)23-12)17(3,22)11-20-16(18-4)19-10-14-7-6-8-21(14)5/h9,14,22H,6-8,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 322.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 119141674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).