1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C18H26IN3OS — CID 111939502

IUPAC1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/Cc2ccsc2)NCC)c1.I
InChIInChI=1S/C18H25N3OS.HI/c1-3-9-22-17-7-5-6-15(11-17)12-20-18(19-4-2)21-13-16-8-10-23-14-16;/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyFMICTNXDVOPOOW-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.41
Rot. Bonds8

About 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939502) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939502
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/Cc2ccsc2)NCC)c1.I
InChIInChI=1S/C18H25N3OS.HI/c1-3-9-22-17-7-5-6-15(11-17)12-20-18(19-4-2)21-13-16-8-10-23-14-16;/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyFMICTNXDVOPOOW-UHFFFAOYSA-N
XLogP4.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.41
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-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939556
N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939536
1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939486
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939274
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940329
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939502) is 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCCOc1cccc(CN/C(=N/Cc2ccsc2)NCC)c1.I.
What is the InChIKey of 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FMICTNXDVOPOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-3-9-22-17-7-5-6-15(11-17)12-20-18(19-4-2)21-13-16-8-10-23-14-16;/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).