2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C22H22F3IN4O3 — CID 111598481

IUPAC2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1cccc(Oc2ccc(C/N=C(\N)NCc3ccc(OC(F)(F)F)cc3)cn2)c1.I
InChIInChI=1S/C22H21F3N4O3.HI/c1-30-18-3-2-4-19(11-18)31-20-10-7-16(13-27-20)14-29-21(26)28-12-15-5-8-17(9-6-15)32-22(23,24)25;/h2-11,13H,12,14H2,1H3,(H3,26,28,29);1H
InChIKeySRVOMMKUJYUASY-UHFFFAOYSA-N
MW574.34 g/mol
LogP5.00
Rot. Bonds8

About 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111598481) has the molecular formula C22H22F3IN4O3 and a molecular weight of 574.34 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111598481
Molecular FormulaC22H22F3IN4O3
Molecular Weight574.34 g/mol
Exact Mass574.07
IUPAC Name2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1cccc(Oc2ccc(C/N=C(\N)NCc3ccc(OC(F)(F)F)cc3)cn2)c1.I
InChIInChI=1S/C22H21F3N4O3.HI/c1-30-18-3-2-4-19(11-18)31-20-10-7-16(13-27-20)14-29-21(26)28-12-15-5-8-17(9-6-15)32-22(23,24)25;/h2-11,13H,12,14H2,1H3,(H3,26,28,29);1H
InChIKeySRVOMMKUJYUASY-UHFFFAOYSA-N
XLogP5.00
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.34
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide
CID 167902962
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111051286
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051297
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598558

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111598481) is 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is COc1cccc(Oc2ccc(C/N=C(\N)NCc3ccc(OC(F)(F)F)cc3)cn2)c1.I.
What is the InChIKey of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SRVOMMKUJYUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3.HI/c1-30-18-3-2-4-19(11-18)31-20-10-7-16(13-27-20)14-29-21(26)28-12-15-5-8-17(9-6-15)32-22(23,24)25;/h2-11,13H,12,14H2,1H3,(H3,26,28,29);1H.
What are the key properties of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.34 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).