2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C18H25IN4O — CID 111089118

IUPAC2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(N(C)C)cc2)cc1.I
InChIInChI=1S/C18H24N4O.HI/c1-22(2)16-8-4-14(5-9-16)12-13-20-18(19)21-15-6-10-17(23-3)11-7-15;/h4-11H,12-13H2,1-3H3,(H3,19,20,21);1H
InChIKeySBTZCPDGMXHBES-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111089118) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111089118
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(N(C)C)cc2)cc1.I
InChIInChI=1S/C18H24N4O.HI/c1-22(2)16-8-4-14(5-9-16)12-13-20-18(19)21-15-6-10-17(23-3)11-7-15;/h4-11H,12-13H2,1-3H3,(H3,19,20,21);1H
InChIKeySBTZCPDGMXHBES-UHFFFAOYSA-N
XLogP3.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(dimethylamino)phenyl]ethyl]-1-(4-methylphenyl)guanidine
CID 111089141
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111086530
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111089118) is 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2ccc(N(C)C)cc2)cc1.I.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is SBTZCPDGMXHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-22(2)16-8-4-14(5-9-16)12-13-20-18(19)21-15-6-10-17(23-3)11-7-15;/h4-11H,12-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).