2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C18H22Cl2IN3O3 — CID 111085042

IUPAC2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCOc2ccc(Cl)cc2Cl)c1.I
InChIInChI=1S/C18H21Cl2N3O3.HI/c1-24-13-5-7-17(25-2)15(11-13)23-18(21)22-8-3-9-26-16-6-4-12(19)10-14(16)20;/h4-7,10-11H,3,8-9H2,1-2H3,(H3,21,22,23);1H
InChIKeyBIZBOTPOQCDRMA-UHFFFAOYSA-N
MW526.20 g/mol
LogP4.82
Rot. Bonds8

About 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111085042) has the molecular formula C18H22Cl2IN3O3 and a molecular weight of 526.20 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111085042
Molecular FormulaC18H22Cl2IN3O3
Molecular Weight526.20 g/mol
Exact Mass525.01
IUPAC Name2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCOc2ccc(Cl)cc2Cl)c1.I
InChIInChI=1S/C18H21Cl2N3O3.HI/c1-24-13-5-7-17(25-2)15(11-13)23-18(21)22-8-3-9-26-16-6-4-12(19)10-14(16)20;/h4-7,10-11H,3,8-9H2,1-2H3,(H3,21,22,23);1H
InChIKeyBIZBOTPOQCDRMA-UHFFFAOYSA-N
XLogP4.82
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.20
LogP ≤ 54.82
H-Bond Donors ≤ 52
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

2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111085053
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
1-(2,5-dimethoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811230
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 111085042) is 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCCOc2ccc(Cl)cc2Cl)c1.I.
What is the InChIKey of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is BIZBOTPOQCDRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3.HI/c1-24-13-5-7-17(25-2)15(11-13)23-18(21)22-8-3-9-26-16-6-4-12(19)10-14(16)20;/h4-7,10-11H,3,8-9H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 526.20 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111085042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).