1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C22H26IN5O — CID 111600133

IUPAC1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCCNc1ccccn1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H25N5O.HI/c23-22(26-16-7-6-15-25-21-13-4-5-14-24-21)27-18-9-8-12-20(17-18)28-19-10-2-1-3-11-19;/h1-5,8-14,17H,6-7,15-16H2,(H,24,25)(H3,23,26,27);1H
InChIKeyZKUWDGYNSLPMJT-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.11
Rot. Bonds9

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

1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111600133) has the molecular formula C22H26IN5O and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID111600133
Molecular FormulaC22H26IN5O
Molecular Weight503.39 g/mol
Exact Mass503.12
IUPAC Name1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCCNc1ccccn1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H25N5O.HI/c23-22(26-16-7-6-15-25-21-13-4-5-14-24-21)27-18-9-8-12-20(17-18)28-19-10-2-1-3-11-19;/h1-5,8-14,17H,6-7,15-16H2,(H,24,25)(H3,23,26,27);1H
InChIKeyZKUWDGYNSLPMJT-UHFFFAOYSA-N
XLogP5.11
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.11
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-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111600134
1-(3-phenoxyphenyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111597441
1-(3-phenoxyphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine
CID 111802898
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
2-[(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802407
1-butyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111097152
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111599057
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802501
2-[4-(2-oxo-1-pyridinyl)butyl]-1-(3-phenoxyphenyl)guanidine
CID 111599634
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111600133) is 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is I.N/C(=N\CCCCNc1ccccn1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is ZKUWDGYNSLPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.HI/c23-22(26-16-7-6-15-25-21-13-4-5-14-24-21)27-18-9-8-12-20(17-18)28-19-10-2-1-3-11-19;/h1-5,8-14,17H,6-7,15-16H2,(H,24,25)(H3,23,26,27);1H.
What are the key properties of 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111600133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).