1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111945018

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-26-13-6-5-10-23-21(22-3)24-17-20(25-11-14-27-15-12-25)19-9-7-8-18(2)16-19;/h7-9,16,20H,4-6,10-15,17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFSALRJRWNVANNH-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.97
Rot. Bonds10

About 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111945018) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111945018
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-26-13-6-5-10-23-21(22-3)24-17-20(25-11-14-27-15-12-25)19-9-7-8-18(2)16-19;/h7-9,16,20H,4-6,10-15,17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFSALRJRWNVANNH-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401712
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111392150
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111392151
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886859
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111170773
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139058

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111945018) is 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC(c1cccc(C)c1)N1CCOCC1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is FSALRJRWNVANNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-26-13-6-5-10-23-21(22-3)24-17-20(25-11-14-27-15-12-25)19-9-7-8-18(2)16-19;/h7-9,16,20H,4-6,10-15,17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111945018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).