1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide

C19H26IN3O2 — CID 111808577

IUPAC1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(Oc2ccccc2OC)cc1.I
InChIInChI=1S/C19H25N3O2.HI/c1-3-4-13-21-19(20)22-14-15-9-11-16(12-10-15)24-18-8-6-5-7-17(18)23-2;/h5-12H,3-4,13-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyDVCTWKONLXMIET-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.31
Rot. Bonds8

About 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide

1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111808577) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111808577
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(Oc2ccccc2OC)cc1.I
InChIInChI=1S/C19H25N3O2.HI/c1-3-4-13-21-19(20)22-14-15-9-11-16(12-10-15)24-18-8-6-5-7-17(18)23-2;/h5-12H,3-4,13-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyDVCTWKONLXMIET-UHFFFAOYSA-N
XLogP4.31
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 111117542
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide (CID 111808577) is 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccc(Oc2ccccc2OC)cc1.I.
What is the InChIKey of 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DVCTWKONLXMIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-3-4-13-21-19(20)22-14-15-9-11-16(12-10-15)24-18-8-6-5-7-17(18)23-2;/h5-12H,3-4,13-14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).