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

C16H28IN3OS — CID 111627497

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCCSC.I
InChIInChI=1S/C16H27N3OS.HI/c1-4-17-16(18-11-5-6-12-21-3)19-13-14-7-9-15(20-2)10-8-14;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyVJFZBJABAJUCLD-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.51
Rot. Bonds9

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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627497) has the molecular formula C16H28IN3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627497
Molecular FormulaC16H28IN3OS
Molecular Weight437.39 g/mol
Exact Mass437.10
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCCSC.I
InChIInChI=1S/C16H27N3OS.HI/c1-4-17-16(18-11-5-6-12-21-3)19-13-14-7-9-15(20-2)10-8-14;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyVJFZBJABAJUCLD-UHFFFAOYSA-N
XLogP3.51
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.51
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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629221
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346117
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111626121
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629438
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627246
ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
CID 111627218

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627497) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is VJFZBJABAJUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.HI/c1-4-17-16(18-11-5-6-12-21-3)19-13-14-7-9-15(20-2)10-8-14;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 437.39 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).