1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C13H22IN3O — CID 111026358

IUPAC1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cccc(OC)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-4-16(5-2)13(14)15-10-11-7-6-8-12(9-11)17-3;/h6-9H,4-5,10H2,1-3H3,(H2,14,15);1H
InChIKeyAVJMEENGLGCNMK-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.47
Rot. Bonds5

About 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111026358) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111026358
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cccc(OC)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-4-16(5-2)13(14)15-10-11-7-6-8-12(9-11)17-3;/h6-9H,4-5,10H2,1-3H3,(H2,14,15);1H
InChIKeyAVJMEENGLGCNMK-UHFFFAOYSA-N
XLogP2.47
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.47
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

1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
CID 111069350
1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054014
1,1-diethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111057847
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
N-[3-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044877
bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
CID 43810780
methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate
CID 58056030
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
N-benzyl-N-ethyl-2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111251230
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111053140

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111026358) is 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cccc(OC)c1.I.
What is the InChIKey of 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AVJMEENGLGCNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-4-16(5-2)13(14)15-10-11-7-6-8-12(9-11)17-3;/h6-9H,4-5,10H2,1-3H3,(H2,14,15);1H.
What are the key properties of 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111026358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).