2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C19H25F3IN5O — CID 111848516

IUPAC2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C19H24F3N5O.HI/c1-23-18(26-13-7-6-12-25-17-10-4-5-11-24-17)27-14-15-8-2-3-9-16(15)28-19(20,21)22;/h2-5,8-11H,6-7,12-14H2,1H3,(H,24,25)(H2,23,26,27);1H
InChIKeyJDLDOPHHQOGPSY-UHFFFAOYSA-N
MW523.34 g/mol
LogP4.16
Rot. Bonds9

About 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848516) has the molecular formula C19H25F3IN5O and a molecular weight of 523.34 g/mol. Its IUPAC name is 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111848516
Molecular FormulaC19H25F3IN5O
Molecular Weight523.34 g/mol
Exact Mass523.11
IUPAC Name2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C19H24F3N5O.HI/c1-23-18(26-13-7-6-12-25-17-10-4-5-11-24-17)27-14-15-8-2-3-9-16(15)28-19(20,21)22;/h2-5,8-11H,6-7,12-14H2,1H3,(H,24,25)(H2,23,26,27);1H
InChIKeyJDLDOPHHQOGPSY-UHFFFAOYSA-N
XLogP4.16
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.34
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111889931
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847917
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111587694
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848516) is 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCCNc1ccccn1)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JDLDOPHHQOGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O.HI/c1-23-18(26-13-7-6-12-25-17-10-4-5-11-24-17)27-14-15-8-2-3-9-16(15)28-19(20,21)22;/h2-5,8-11H,6-7,12-14H2,1H3,(H,24,25)(H2,23,26,27);1H.
What are the key properties of 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.34 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).