1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C23H37IN6O — CID 111934892

IUPAC1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C23H36N6O.HI/c1-4-24-23(26-17-22(14-19(2)3)28-10-12-30-13-11-28)25-15-20-16-27-29(18-20)21-8-6-5-7-9-21;/h5-9,16,18-19,22H,4,10-15,17H2,1-3H3,(H2,24,25,26);1H
InChIKeyQOHDNWSTQYWDFK-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.29
Rot. Bonds9

About 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111934892) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111934892
Molecular FormulaC23H37IN6O
Molecular Weight540.49 g/mol
Exact Mass540.21
IUPAC Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C23H36N6O.HI/c1-4-24-23(26-17-22(14-19(2)3)28-10-12-30-13-11-28)25-15-20-16-27-29(18-20)21-8-6-5-7-9-21;/h5-9,16,18-19,22H,4,10-15,17H2,1-3H3,(H2,24,25,26);1H
InChIKeyQOHDNWSTQYWDFK-UHFFFAOYSA-N
XLogP3.29
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935307
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935752
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016344
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111934960
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708288
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935688
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111934961
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111934892) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QOHDNWSTQYWDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-4-24-23(26-17-22(14-19(2)3)28-10-12-30-13-11-28)25-15-20-16-27-29(18-20)21-8-6-5-7-9-21;/h5-9,16,18-19,22H,4,10-15,17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111934892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).