1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111400522

IUPAC1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCCOCC(C)C.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-10-5-13-27-17-18(2)3)24-16-19-6-8-20(9-7-19)25-11-14-26-15-12-25;/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyNOSHWEMJWJFXJK-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.26
Rot. Bonds10

About 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111400522) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111400522
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCCOCC(C)C.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-10-5-13-27-17-18(2)3)24-16-19-6-8-20(9-7-19)25-11-14-26-15-12-25;/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyNOSHWEMJWJFXJK-UHFFFAOYSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111400523
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-ethyl-3-(2-methoxyethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110940548
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402170
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401948
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402444
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401469

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111400522) is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCCOCC(C)C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NOSHWEMJWJFXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-10-5-13-27-17-18(2)3)24-16-19-6-8-20(9-7-19)25-11-14-26-15-12-25;/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111400522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).