1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C20H30IN3OS — CID 111939486

IUPAC1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccc(COC(C)(C)C)c1.I
InChIInChI=1S/C20H29N3OS.HI/c1-5-21-19(23-13-18-9-10-25-15-18)22-12-16-7-6-8-17(11-16)14-24-20(2,3)4;/h6-11,15H,5,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyKQTCWQMNYMUVCQ-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.94
Rot. Bonds7

About 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939486) has the molecular formula C20H30IN3OS and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939486
Molecular FormulaC20H30IN3OS
Molecular Weight487.45 g/mol
Exact Mass487.12
IUPAC Name1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccc(COC(C)(C)C)c1.I
InChIInChI=1S/C20H29N3OS.HI/c1-5-21-19(23-13-18-9-10-25-15-18)22-12-16-7-6-8-17(11-16)14-24-20(2,3)4;/h6-11,15H,5,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyKQTCWQMNYMUVCQ-UHFFFAOYSA-N
XLogP4.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.94
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-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939274
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309
1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939502
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
1-(cyclopropylmethyl)-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111868381
N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939556
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524797
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110975712
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939486) is 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1cccc(COC(C)(C)C)c1.I.
What is the InChIKey of 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KQTCWQMNYMUVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS.HI/c1-5-21-19(23-13-18-9-10-25-15-18)22-12-16-7-6-8-17(11-16)14-24-20(2,3)4;/h6-11,15H,5,12-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 487.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).