1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C17H24ClIN4O2 — CID 111820173

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)on1.I
InChIInChI=1S/C17H23ClN4O2.HI/c1-4-11(5-2)15-9-13(24-22-15)10-20-17(19)21-12-6-7-16(23-3)14(18)8-12;/h6-9,11H,4-5,10H2,1-3H3,(H3,19,20,21);1H
InChIKeyBXNHDJLDKURUNB-UHFFFAOYSA-N
MW478.76 g/mol
LogP4.78
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111820173) has the molecular formula C17H24ClIN4O2 and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111820173
Molecular FormulaC17H24ClIN4O2
Molecular Weight478.76 g/mol
Exact Mass478.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)on1.I
InChIInChI=1S/C17H23ClN4O2.HI/c1-4-11(5-2)15-9-13(24-22-15)10-20-17(19)21-12-6-7-16(23-3)14(18)8-12;/h6-9,11H,4-5,10H2,1-3H3,(H3,19,20,21);1H
InChIKeyBXNHDJLDKURUNB-UHFFFAOYSA-N
XLogP4.78
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 54.78
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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813637
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
CID 111465268
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111820158
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(4-methoxyphenyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813657
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide
CID 111814907
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111820173) is 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)on1.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is BXNHDJLDKURUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2.HI/c1-4-11(5-2)15-9-13(24-22-15)10-20-17(19)21-12-6-7-16(23-3)14(18)8-12;/h6-9,11H,4-5,10H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.76 g/mol, XLogP of 4.78, 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-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).