1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide

C18H24IN3OS — CID 111966690

IUPAC1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(-c2ccc(OC)cc2)cs1)NC1CC1.I
InChIInChI=1S/C18H23N3OS.HI/c1-3-19-18(21-15-6-7-15)20-11-17-10-14(12-23-17)13-4-8-16(22-2)9-5-13;/h4-5,8-10,12,15H,3,6-7,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyWQMMLAPPWGHXGG-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.26
Rot. Bonds6

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

1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111966690) has the molecular formula C18H24IN3OS and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide
PubChem CID111966690
Molecular FormulaC18H24IN3OS
Molecular Weight457.38 g/mol
Exact Mass457.07
IUPAC Name1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(-c2ccc(OC)cc2)cs1)NC1CC1.I
InChIInChI=1S/C18H23N3OS.HI/c1-3-19-18(21-15-6-7-15)20-11-17-10-14(12-23-17)13-4-8-16(22-2)9-5-13;/h4-5,8-10,12,15H,3,6-7,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyWQMMLAPPWGHXGG-UHFFFAOYSA-N
XLogP4.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.26
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-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine
CID 111979489
1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111966660
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111966594
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111963778
ethyl 4-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328791
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-cyclopropyl-3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110989094
2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 119116585

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide (CID 111966690) is 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(-c2ccc(OC)cc2)cs1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is WQMMLAPPWGHXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.HI/c1-3-19-18(21-15-6-7-15)20-11-17-10-14(12-23-17)13-4-8-16(22-2)9-5-13;/h4-5,8-10,12,15H,3,6-7,11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 457.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111966690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).