2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C20H29IN4 — CID 111051065

IUPAC2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCN(CC)Cc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1.I
InChIInChI=1S/C20H28N4.HI/c1-4-24(5-2)15-18-8-6-7-17(13-18)14-22-20(21)23-19-11-9-16(3)10-12-19;/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyVUPWFVJTGWCYOT-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.38
Rot. Bonds7

About 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111051065) has the molecular formula C20H29IN4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111051065
Molecular FormulaC20H29IN4
Molecular Weight452.38 g/mol
Exact Mass452.14
IUPAC Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCN(CC)Cc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1.I
InChIInChI=1S/C20H28N4.HI/c1-4-24(5-2)15-18-8-6-7-17(13-18)14-22-20(21)23-19-11-9-16(3)10-12-19;/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyVUPWFVJTGWCYOT-UHFFFAOYSA-N
XLogP4.38
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.38
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

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096661
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111051065) is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is CCN(CC)Cc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1.I.
What is the InChIKey of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is VUPWFVJTGWCYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.HI/c1-4-24(5-2)15-18-8-6-7-17(13-18)14-22-20(21)23-19-11-9-16(3)10-12-19;/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111051065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).