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

C14H24IN3O — CID 111054014

IUPAC1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cccc(COC)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-4-17(5-2)14(15)16-10-12-7-6-8-13(9-12)11-18-3;/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16);1H
InChIKeyGFMCKBBLEIVKKC-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.61
Rot. Bonds6

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

1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111054014) has the molecular formula C14H24IN3O and a molecular weight of 377.27 g/mol. Its IUPAC name is 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111054014
Molecular FormulaC14H24IN3O
Molecular Weight377.27 g/mol
Exact Mass377.10
IUPAC Name1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cccc(COC)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-4-17(5-2)14(15)16-10-12-7-6-8-13(9-12)11-18-3;/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16);1H
InChIKeyGFMCKBBLEIVKKC-UHFFFAOYSA-N
XLogP2.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.61
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-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
CID 111069350
N-[3-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044877
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111053695
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111053140
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
N'-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920083
1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111054014) is 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cccc(COC)c1.I.
What is the InChIKey of 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GFMCKBBLEIVKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.HI/c1-4-17(5-2)14(15)16-10-12-7-6-8-13(9-12)11-18-3;/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16);1H.
What are the key properties of 1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.61, 6 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-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111054014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).