1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C16H25ClIN3O — CID 111305876

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C16H24ClN3O.HI/c1-3-18-16(19-11-15-8-5-9-21-15)20(2)12-13-6-4-7-14(17)10-13;/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,18,19);1H
InChIKeyWZVCUAMSHNMEFA-UHFFFAOYSA-N
MW437.75 g/mol
LogP3.53
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111305876) has the molecular formula C16H25ClIN3O and a molecular weight of 437.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111305876
Molecular FormulaC16H25ClIN3O
Molecular Weight437.75 g/mol
Exact Mass437.07
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C16H24ClN3O.HI/c1-3-18-16(19-11-15-8-5-9-21-15)20(2)12-13-6-4-7-14(17)10-13;/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,18,19);1H
InChIKeyWZVCUAMSHNMEFA-UHFFFAOYSA-N
XLogP3.53
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-enylguanidine
CID 111305215
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111305603
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111305899
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111307290
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111305787
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111305876) is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)N(C)Cc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WZVCUAMSHNMEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O.HI/c1-3-18-16(19-11-15-8-5-9-21-15)20(2)12-13-6-4-7-14(17)10-13;/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,18,19);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 437.75 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111305876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).