1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide

C22H32IN3O2 — CID 111342406

IUPAC1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-4-23-22(24-16-18(2)20-10-6-5-7-11-20)25-17-19-9-8-12-21(15-19)27-14-13-26-3;/h5-12,15,18H,4,13-14,16-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyCLRRIRPRULOLAO-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.19
Rot. Bonds10

About 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342406) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342406
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-4-23-22(24-16-18(2)20-10-6-5-7-11-20)25-17-19-9-8-12-21(15-19)27-14-13-26-3;/h5-12,15,18H,4,13-14,16-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyCLRRIRPRULOLAO-UHFFFAOYSA-N
XLogP4.19
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-(2-ethylbutyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111891732
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111001241
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
CID 109410689
N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111342614
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343426
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400819
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054
3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339124
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111342464
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111342406) is 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCOC)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is CLRRIRPRULOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-4-23-22(24-16-18(2)20-10-6-5-7-11-20)25-17-19-9-8-12-21(15-19)27-14-13-26-3;/h5-12,15,18H,4,13-14,16-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).