1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H23ClIN3O — CID 111131759

IUPAC1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cccc(CN/C(=N/C)NCc2ccc(Cl)cc2)c1.I
InChIInChI=1S/C18H22ClN3O.HI/c1-3-23-17-6-4-5-15(11-17)13-22-18(20-2)21-12-14-7-9-16(19)10-8-14;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUTCSKUJUEJVUTQ-UHFFFAOYSA-N
MW459.76 g/mol
LogP4.22
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111131759) has the molecular formula C18H23ClIN3O and a molecular weight of 459.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111131759
Molecular FormulaC18H23ClIN3O
Molecular Weight459.76 g/mol
Exact Mass459.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cccc(CN/C(=N/C)NCc2ccc(Cl)cc2)c1.I
InChIInChI=1S/C18H22ClN3O.HI/c1-3-23-17-6-4-5-15(11-17)13-22-18(20-2)21-12-14-7-9-16(19)10-8-14;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUTCSKUJUEJVUTQ-UHFFFAOYSA-N
XLogP4.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 54.22
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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131853
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111131700
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344491
1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131711
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
1-[(3-chlorophenyl)methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111176660
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243902
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920
1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111131456

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111131759) is 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cccc(CN/C(=N/C)NCc2ccc(Cl)cc2)c1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UTCSKUJUEJVUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O.HI/c1-3-23-17-6-4-5-15(11-17)13-22-18(20-2)21-12-14-7-9-16(19)10-8-14;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 459.76 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111131759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).