3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C20H31ClIN3O — CID 109499293

IUPAC3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C20H30ClN3O.HI/c1-4-5-6-12-24(3)19(22-2)23-16-20(10-13-25-14-11-20)17-8-7-9-18(21)15-17;/h4,7-9,15H,1,5-6,10-14,16H2,2-3H3,(H,22,23);1H
InChIKeyVJOZHRZFMOVAFD-UHFFFAOYSA-N
MW491.85 g/mol
LogP4.48
Rot. Bonds7

About 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499293) has the molecular formula C20H31ClIN3O and a molecular weight of 491.85 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499293
Molecular FormulaC20H31ClIN3O
Molecular Weight491.85 g/mol
Exact Mass491.12
IUPAC Name3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C20H30ClN3O.HI/c1-4-5-6-12-24(3)19(22-2)23-16-20(10-13-25-14-11-20)17-8-7-9-18(21)15-17;/h4,7-9,15H,1,5-6,10-14,16H2,2-3H3,(H,22,23);1H
InChIKeyVJOZHRZFMOVAFD-UHFFFAOYSA-N
XLogP4.48
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109498393
1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158280
3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497350
3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
CID 111159974
1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499141
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109483984
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733295
(2R)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylbutanamide
CID 94643933
3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422741
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 109483985
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898000

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109499293) is 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC1(c2cccc(Cl)c2)CCOCC1.I.
What is the InChIKey of 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is VJOZHRZFMOVAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O.HI/c1-4-5-6-12-24(3)19(22-2)23-16-20(10-13-25-14-11-20)17-8-7-9-18(21)15-17;/h4,7-9,15H,1,5-6,10-14,16H2,2-3H3,(H,22,23);1H.
What are the key properties of 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 491.85 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).