2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

C19H27IN4 — CID 111034472

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccccc2CN(C)C)cc1.I
InChIInChI=1S/C19H26N4.HI/c1-4-15-9-11-18(12-10-15)22-19(20)21-13-16-7-5-6-8-17(16)14-23(2)3;/h5-12H,4,13-14H2,1-3H3,(H3,20,21,22);1H
InChIKeyPTRNSMRYFRYKPQ-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.86
Rot. Bonds6

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 111034472) has the molecular formula C19H27IN4 and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID111034472
Molecular FormulaC19H27IN4
Molecular Weight438.36 g/mol
Exact Mass438.13
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccccc2CN(C)C)cc1.I
InChIInChI=1S/C19H26N4.HI/c1-4-15-9-11-18(12-10-15)22-19(20)21-13-16-7-5-6-8-17(16)14-23(2)3;/h5-12H,4,13-14H2,1-3H3,(H3,20,21,22);1H
InChIKeyPTRNSMRYFRYKPQ-UHFFFAOYSA-N
XLogP3.86
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.86
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-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111034506
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111071659
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052619
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457
1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 111034472) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2ccccc2CN(C)C)cc1.I.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is PTRNSMRYFRYKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4.HI/c1-4-15-9-11-18(12-10-15)22-19(20)21-13-16-7-5-6-8-17(16)14-23(2)3;/h5-12H,4,13-14H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 438.36 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111034472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).