1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C22H35IN6O2 — CID 111905656

IUPAC1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCCCn1cccn1.I
InChIInChI=1S/C22H34N6O2.HI/c1-2-23-22(24-8-4-10-28-11-5-9-26-28)25-19-20-6-3-7-21(18-20)30-17-14-27-12-15-29-16-13-27;/h3,5-7,9,11,18H,2,4,8,10,12-17,19H2,1H3,(H2,23,24,25);1H
InChIKeyLAMHALPRKZIZOX-UHFFFAOYSA-N
MW542.47 g/mol
LogP2.36
Rot. Bonds11

About 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905656) has the molecular formula C22H35IN6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905656
Molecular FormulaC22H35IN6O2
Molecular Weight542.47 g/mol
Exact Mass542.19
IUPAC Name1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCCCn1cccn1.I
InChIInChI=1S/C22H34N6O2.HI/c1-2-23-22(24-8-4-10-28-11-5-9-26-28)25-19-20-6-3-7-21(18-20)30-17-14-27-12-15-29-16-13-27;/h3,5-7,9,11,18H,2,4,8,10,12-17,19H2,1H3,(H2,23,24,25);1H
InChIKeyLAMHALPRKZIZOX-UHFFFAOYSA-N
XLogP2.36
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973908
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415496
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906776
1-ethyl-3-(2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111180353
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547732
N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111905144
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111531345
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111900717
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111361577

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905656) is 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is LAMHALPRKZIZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2.HI/c1-2-23-22(24-8-4-10-28-11-5-9-26-28)25-19-20-6-3-7-21(18-20)30-17-14-27-12-15-29-16-13-27;/h3,5-7,9,11,18H,2,4,8,10,12-17,19H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).