2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C19H22F3IN4O2 — CID 111807593

IUPAC2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O2.HI/c20-19(21,22)28-16-5-3-13(4-6-16)10-25-18(23)26-11-15-7-8-24-17(9-15)27-12-14-1-2-14;/h3-9,14H,1-2,10-12H2,(H3,23,25,26);1H
InChIKeyBGCRQLBZQLHTSB-UHFFFAOYSA-N
MW522.31 g/mol
LogP3.99
Rot. Bonds8

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

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111807593) has the molecular formula C19H22F3IN4O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111807593
Molecular FormulaC19H22F3IN4O2
Molecular Weight522.31 g/mol
Exact Mass522.07
IUPAC Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O2.HI/c20-19(21,22)28-16-5-3-13(4-6-16)10-25-18(23)26-11-15-7-8-24-17(9-15)27-12-14-1-2-14;/h3-9,14H,1-2,10-12H2,(H3,23,25,26);1H
InChIKeyBGCRQLBZQLHTSB-UHFFFAOYSA-N
XLogP3.99
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111807576
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111807589
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599813
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808649
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111807580
1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111758629
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111807569
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111807593) is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BGCRQLBZQLHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2.HI/c20-19(21,22)28-16-5-3-13(4-6-16)10-25-18(23)26-11-15-7-8-24-17(9-15)27-12-14-1-2-14;/h3-9,14H,1-2,10-12H2,(H3,23,25,26);1H.
What are the key properties of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.31 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111807593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).