2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

C19H35IN4O — CID 111767974

IUPAC2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNC(C)(C)C)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C19H34N4O.HI/c1-7-20-18(22-12-13-23-19(3,4)5)21-11-10-16-14-15(2)8-9-17(16)24-6;/h8-9,14,23H,7,10-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyBMJSPAPJLZPJKD-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.11
Rot. Bonds8

About 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111767974) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111767974
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNC(C)(C)C)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C19H34N4O.HI/c1-7-20-18(22-12-13-23-19(3,4)5)21-11-10-16-14-15(2)8-9-17(16)24-6;/h8-9,14,23H,7,10-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyBMJSPAPJLZPJKD-UHFFFAOYSA-N
XLogP3.11
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608284
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111389221
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388868
3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 71875751
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388961
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767958
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938
2-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111389462
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388980
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972798
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111786755

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (CID 111767974) is 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNC(C)(C)C)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BMJSPAPJLZPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-7-20-18(22-12-13-23-19(3,4)5)21-11-10-16-14-15(2)8-9-17(16)24-6;/h8-9,14,23H,7,10-13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111767974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).