1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide

C12H19ClIN3O2 — CID 119156939

IUPAC1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
SMILESC=C(Cl)CN/C(=N\C)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C12H18ClN3O2.HI/c1-9(13)7-15-11(14-3)16-8-12(2,17)10-5-4-6-18-10;/h4-6,17H,1,7-8H2,2-3H3,(H2,14,15,16);1H
InChIKeyUJZWHBCVWUMEND-UHFFFAOYSA-N
MW399.66 g/mol
LogP2.02
Rot. Bonds5

About 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide

1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide (PubChem CID 119156939) has the molecular formula C12H19ClIN3O2 and a molecular weight of 399.66 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
PubChem CID119156939
Molecular FormulaC12H19ClIN3O2
Molecular Weight399.66 g/mol
Exact Mass399.02
IUPAC Name1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
SMILESC=C(Cl)CN/C(=N\C)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C12H18ClN3O2.HI/c1-9(13)7-15-11(14-3)16-8-12(2,17)10-5-4-6-18-10;/h4-6,17H,1,7-8H2,2-3H3,(H2,14,15,16);1H
InChIKeyUJZWHBCVWUMEND-UHFFFAOYSA-N
XLogP2.02
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 52.02
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': 'iodine', '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-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
CID 119141885
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;hydroiodide
CID 119141862
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119141863
1-(2,2-dimethylcyclopropyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141880
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141870
1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 119141173
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119157239
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
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111672407

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide (CID 119156939) is 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide is C=C(Cl)CN/C(=N\C)NCC(C)(O)c1ccco1.I.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
The InChIKey is UJZWHBCVWUMEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2.HI/c1-9(13)7-15-11(14-3)16-8-12(2,17)10-5-4-6-18-10;/h4-6,17H,1,7-8H2,2-3H3,(H2,14,15,16);1H.
What are the key properties of 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide has a molecular weight of 399.66 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119156939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).