1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C21H22ClIN4O2 — CID 111050585

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccnc2OCc2ccccc2)cc1Cl.I
InChIInChI=1S/C21H21ClN4O2.HI/c1-27-19-10-9-17(12-18(19)22)26-21(23)25-13-16-8-5-11-24-20(16)28-14-15-6-3-2-4-7-15;/h2-12H,13-14H2,1H3,(H3,23,25,26);1H
InChIKeyDMZRATUQVAFFED-UHFFFAOYSA-N
MW524.79 g/mol
LogP4.87
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111050585) has the molecular formula C21H22ClIN4O2 and a molecular weight of 524.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111050585
Molecular FormulaC21H22ClIN4O2
Molecular Weight524.79 g/mol
Exact Mass524.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccnc2OCc2ccccc2)cc1Cl.I
InChIInChI=1S/C21H21ClN4O2.HI/c1-27-19-10-9-17(12-18(19)22)26-21(23)25-13-16-8-5-11-24-20(16)28-14-15-6-3-2-4-7-15;/h2-12H,13-14H2,1H3,(H3,23,25,26);1H
InChIKeyDMZRATUQVAFFED-UHFFFAOYSA-N
XLogP4.87
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 54.87
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

1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-(3-chloro-4-methoxyphenyl)-2-[(2-cyclopentyloxy-3-pyridinyl)methyl]guanidine
CID 111050146
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050577
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166
1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111036472
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111050585) is 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2cccnc2OCc2ccccc2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is DMZRATUQVAFFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.HI/c1-27-19-10-9-17(12-18(19)22)26-21(23)25-13-16-8-5-11-24-20(16)28-14-15-6-3-2-4-7-15;/h2-12H,13-14H2,1H3,(H3,23,25,26);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 524.79 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).