1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H26IN3OS — CID 111898154

IUPAC1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-19-18(21-12-17-10-5-14(2)23-17)20-11-15-6-8-16(9-7-15)13-22-3;/h5-10H,4,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyNFPPVZRWXAGNDM-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.08
Rot. Bonds7

About 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898154) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898154
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-19-18(21-12-17-10-5-14(2)23-17)20-11-15-6-8-16(9-7-15)13-22-3;/h5-10H,4,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyNFPPVZRWXAGNDM-UHFFFAOYSA-N
XLogP4.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111245284
ethyl 4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111899008
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898616
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183329
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897524
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111898456
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899230
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111897870
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898154) is 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COC)cc1)NCc1ccc(C)s1.I.
What is the InChIKey of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NFPPVZRWXAGNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-4-19-18(21-12-17-10-5-14(2)23-17)20-11-15-6-8-16(9-7-15)13-22-3;/h5-10H,4,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).