2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine

C20H28N4O — CID 111051036

IUPAC2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
SMILESCCN(CC)Cc1cccc(C/N=C(\N)Nc2cccc(OC)c2)c1
InChIInChI=1S/C20H28N4O/c1-4-24(5-2)15-17-9-6-8-16(12-17)14-22-20(21)23-18-10-7-11-19(13-18)25-3/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23)
InChIKeyBHEKNSIQPQMGCV-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.46
Rot. Bonds8

About 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111051036) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111051036
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
SMILESCCN(CC)Cc1cccc(C/N=C(\N)Nc2cccc(OC)c2)c1
InChIInChI=1S/C20H28N4O/c1-4-24(5-2)15-17-9-6-8-16(12-17)14-22-20(21)23-18-10-7-11-19(13-18)25-3/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23)
InChIKeyBHEKNSIQPQMGCV-UHFFFAOYSA-N
XLogP3.46
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053736
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine (CID 111051036) is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine is CCN(CC)Cc1cccc(C/N=C(\N)Nc2cccc(OC)c2)c1.
What is the InChIKey of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is BHEKNSIQPQMGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-24(5-2)15-17-9-6-8-16(12-17)14-22-20(21)23-18-10-7-11-19(13-18)25-3/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 340.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111051036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).