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

C21H31IN4 — CID 111051075

IUPAC2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(CN(CC)CC)c2)c1.I
InChIInChI=1S/C21H30N4.HI/c1-4-17-9-8-12-20(14-17)24-21(22)23-15-18-10-7-11-19(13-18)16-25(5-2)6-3;/h7-14H,4-6,15-16H2,1-3H3,(H3,22,23,24);1H
InChIKeyONLVOKCHEXDECA-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.64
Rot. Bonds8

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

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111051075) has the molecular formula C21H31IN4 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111051075
Molecular FormulaC21H31IN4
Molecular Weight466.41 g/mol
Exact Mass466.16
IUPAC Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(CN(CC)CC)c2)c1.I
InChIInChI=1S/C21H30N4.HI/c1-4-17-9-8-12-20(14-17)24-21(22)23-15-18-10-7-11-19(13-18)16-25(5-2)6-3;/h7-14H,4-6,15-16H2,1-3H3,(H3,22,23,24);1H
InChIKeyONLVOKCHEXDECA-UHFFFAOYSA-N
XLogP4.64
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.64
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-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111026477
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055882

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111051075) is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2cccc(CN(CC)CC)c2)c1.I.
What is the InChIKey of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is ONLVOKCHEXDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.HI/c1-4-17-9-8-12-20(14-17)24-21(22)23-15-18-10-7-11-19(13-18)16-25(5-2)6-3;/h7-14H,4-6,15-16H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 4.64, 8 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-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111051075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).