1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide

C20H30IN3O — CID 119161789

IUPAC1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CC1Cc1ccccc1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C20H29N3O.HI/c1-20(2)17(15-9-10-24-18(15)20)23-19(21-3)22-16-12-14(16)11-13-7-5-4-6-8-13;/h4-8,14-18H,9-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyNSATWPOIKVPLAR-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide

1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide (PubChem CID 119161789) has the molecular formula C20H30IN3O and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
PubChem CID119161789
Molecular FormulaC20H30IN3O
Molecular Weight455.38 g/mol
Exact Mass455.14
IUPAC Name1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CC1Cc1ccccc1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C20H29N3O.HI/c1-20(2)17(15-9-10-24-18(15)20)23-19(21-3)22-16-12-14(16)11-13-7-5-4-6-8-13;/h4-8,14-18H,9-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyNSATWPOIKVPLAR-UHFFFAOYSA-N
XLogP3.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111756331
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-(2-benzylcyclopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119146210
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-hydroxy-2-phenylethyl)guanidine;hydroiodide
CID 119153122
N-(2-benzylcyclopropyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119162483
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[[2-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119162783
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109459267
1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119155564

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide (CID 119161789) is 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide is C/N=C(\NC1CC1Cc1ccccc1)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
The InChIKey is NSATWPOIKVPLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.HI/c1-20(2)17(15-9-10-24-18(15)20)23-19(21-3)22-16-12-14(16)11-13-7-5-4-6-8-13;/h4-8,14-18H,9-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119161789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).