1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine

C12H17N3O2 — CID 119141885

IUPAC1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(C)(O)c1ccco1
InChIInChI=1S/C12H17N3O2/c1-4-7-14-11(13-3)15-9-12(2,16)10-6-5-8-17-10/h1,5-6,8,16H,7,9H2,2-3H3,(H2,13,14,15)
InChIKeyVDATZZINAUEKKK-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.29
Rot. Bonds4

About 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine

1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 119141885) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID119141885
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(C)(O)c1ccco1
InChIInChI=1S/C12H17N3O2/c1-4-7-14-11(13-3)15-9-12(2,16)10-6-5-8-17-10/h1,5-6,8,16H,7,9H2,2-3H3,(H2,13,14,15)
InChIKeyVDATZZINAUEKKK-UHFFFAOYSA-N
XLogP0.29
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-enylguanidine
CID 119139399
1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119156939
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-[(2-methylcyclopropyl)methyl]guanidine
CID 119141865
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119141863
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119141862
1-(2,2-dimethylcyclopropyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141880
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
CID 119141666
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141870
methyl N-[2-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 121085806
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119157103
N-[2-(furan-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 71782530

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine (CID 119141885) is 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCC(C)(O)c1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is VDATZZINAUEKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-7-14-11(13-3)15-9-12(2,16)10-6-5-8-17-10/h1,5-6,8,16H,7,9H2,2-3H3,(H2,13,14,15).
What are the key properties of 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine?
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 235.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 119141885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).