1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H38IN5O2 — CID 111037543

IUPAC1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCN1CCOCC1)c1cccc(OC)c1.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-26(6-2)20(18-8-7-9-19(16-18)27-4)17-24-21(22-3)23-10-11-25-12-14-28-15-13-25;/h7-9,16,20H,5-6,10-15,17H2,1-4H3,(H2,22,23,24);1H
InChIKeyWTJJTVJOZFYPAD-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.19
Rot. Bonds10

About 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111037543) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111037543
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC Name1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCN1CCOCC1)c1cccc(OC)c1.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-26(6-2)20(18-8-7-9-19(16-18)27-4)17-24-21(22-3)23-10-11-25-12-14-28-15-13-25;/h7-9,16,20H,5-6,10-15,17H2,1-4H3,(H2,22,23,24);1H
InChIKeyWTJJTVJOZFYPAD-UHFFFAOYSA-N
XLogP2.19
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314687
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942362
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111010707
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698413
1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 110945830
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962191
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972491
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111011145
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111027599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111037543) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCCN1CCOCC1)c1cccc(OC)c1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is WTJJTVJOZFYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-5-26(6-2)20(18-8-7-9-19(16-18)27-4)17-24-21(22-3)23-10-11-25-12-14-28-15-13-25;/h7-9,16,20H,5-6,10-15,17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111037543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).