1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide

C21H30ClIN4O2 — CID 111053032

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.I
InChIInChI=1S/C21H29ClN4O2.HI/c1-4-26(5-2)12-13-28-18-9-6-16(7-10-18)15-24-21(23)25-17-8-11-20(27-3)19(22)14-17;/h6-11,14H,4-5,12-13,15H2,1-3H3,(H3,23,24,25);1H
InChIKeyGEYYBGRRFYGITB-UHFFFAOYSA-N
MW532.85 g/mol
LogP4.61
Rot. Bonds10

About 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053032) has the molecular formula C21H30ClIN4O2 and a molecular weight of 532.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
PubChem CID111053032
Molecular FormulaC21H30ClIN4O2
Molecular Weight532.85 g/mol
Exact Mass532.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.I
InChIInChI=1S/C21H29ClN4O2.HI/c1-4-26(5-2)12-13-28-18-9-6-16(7-10-18)15-24-21(23)25-17-8-11-20(27-3)19(22)14-17;/h6-11,14H,4-5,12-13,15H2,1-3H3,(H3,23,24,25);1H
InChIKeyGEYYBGRRFYGITB-UHFFFAOYSA-N
XLogP4.61
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.85
LogP ≤ 54.61
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

2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111052985
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 111053032) is 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide is CCN(CC)CCOc1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GEYYBGRRFYGITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2.HI/c1-4-26(5-2)12-13-28-18-9-6-16(7-10-18)15-24-21(23)25-17-8-11-20(27-3)19(22)14-17;/h6-11,14H,4-5,12-13,15H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.85 g/mol, XLogP of 4.61, 10 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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).