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

C24H35IN4O2 — CID 111281200

IUPAC3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C24H34N4O2.HI/c1-4-25-24(27(2)19-22-7-5-6-8-23(22)29-3)26-17-20-9-11-21(12-10-20)18-28-13-15-30-16-14-28;/h5-12H,4,13-19H2,1-3H3,(H,25,26);1H
InChIKeyYPZAUMOADHPPOE-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.74
Rot. Bonds8

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

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111281200) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111281200
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C24H34N4O2.HI/c1-4-25-24(27(2)19-22-7-5-6-8-23(22)29-3)26-17-20-9-11-21(12-10-20)18-28-13-15-30-16-14-28;/h5-12H,4,13-19H2,1-3H3,(H,25,26);1H
InChIKeyYPZAUMOADHPPOE-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281622
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281328
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine
CID 111281517
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111281794
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281729
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111272718
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374447

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111281200) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YPZAUMOADHPPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-4-25-24(27(2)19-22-7-5-6-8-23(22)29-3)26-17-20-9-11-21(12-10-20)18-28-13-15-30-16-14-28;/h5-12H,4,13-19H2,1-3H3,(H,25,26);1H.
What are the key properties of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111281200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).