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

C20H37IN4S — CID 111629221

IUPAC2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCCCCSC.I
InChIInChI=1S/C20H36N4S.HI/c1-5-21-20(22-14-8-9-15-25-4)23-16-18-10-12-19(13-11-18)17-24(6-2)7-3;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyYEXLOJQCCAMLJT-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.34
Rot. Bonds12

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

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629221) has the molecular formula C20H37IN4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629221
Molecular FormulaC20H37IN4S
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCCCCSC.I
InChIInChI=1S/C20H36N4S.HI/c1-5-21-20(22-14-8-9-15-25-4)23-16-18-10-12-19(13-11-18)17-24(6-2)7-3;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyYEXLOJQCCAMLJT-UHFFFAOYSA-N
XLogP4.34
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111626121
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629017
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111628688
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503
1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111232763
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111628595

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629221) is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCCCCSC.I.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is YEXLOJQCCAMLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4S.HI/c1-5-21-20(22-14-8-9-15-25-4)23-16-18-10-12-19(13-11-18)17-24(6-2)7-3;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 492.52 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).