1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C26H39IN4O2 — CID 111374174

IUPAC1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCOC(C)c1ccccc1.I
InChIInChI=1S/C26H38N4O2.HI/c1-3-27-26(28-14-9-17-32-22(2)23-10-5-4-6-11-23)29-20-24-12-7-8-13-25(24)21-30-15-18-31-19-16-30;/h4-8,10-13,22H,3,9,14-21H2,1-2H3,(H2,27,28,29);1H
InChIKeyPXOJPKQLSOMTNW-UHFFFAOYSA-N
MW566.53 g/mol
LogP4.36
Rot. Bonds11

About 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111374174) has the molecular formula C26H39IN4O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111374174
Molecular FormulaC26H39IN4O2
Molecular Weight566.53 g/mol
Exact Mass566.21
IUPAC Name1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCOC(C)c1ccccc1.I
InChIInChI=1S/C26H38N4O2.HI/c1-3-27-26(28-14-9-17-32-22(2)23-10-5-4-6-11-23)29-20-24-12-7-8-13-25(24)21-30-15-18-31-19-16-30;/h4-8,10-13,22H,3,9,14-21H2,1-2H3,(H2,27,28,29);1H
InChIKeyPXOJPKQLSOMTNW-UHFFFAOYSA-N
XLogP4.36
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.36
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

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403065
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-(2-butoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374885
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111717887
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111375136
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374388
tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111374152
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111374174) is 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCOC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is PXOJPKQLSOMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2.HI/c1-3-27-26(28-14-9-17-32-22(2)23-10-5-4-6-11-23)29-20-24-12-7-8-13-25(24)21-30-15-18-31-19-16-30;/h4-8,10-13,22H,3,9,14-21H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111374174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).