1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C23H35IN6O — CID 111974517

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C23H34N6O.HI/c1-6-24-23(27-15-21-17(3)28-29(18(21)4)11-12-30-5)25-10-9-19-14-26-22-13-16(2)7-8-20(19)22;/h7-8,13-14,26H,6,9-12,15H2,1-5H3,(H2,24,25,27);1H
InChIKeyNRBADSKJHVSUFV-UHFFFAOYSA-N
MW538.48 g/mol
LogP3.85
Rot. Bonds9

About 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111974517) has the molecular formula C23H35IN6O and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111974517
Molecular FormulaC23H35IN6O
Molecular Weight538.48 g/mol
Exact Mass538.19
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C23H34N6O.HI/c1-6-24-23(27-15-21-17(3)28-29(18(21)4)11-12-30-5)25-10-9-19-14-26-22-13-16(2)7-8-20(19)22;/h7-8,13-14,26H,6,9-12,15H2,1-5H3,(H2,24,25,27);1H
InChIKeyNRBADSKJHVSUFV-UHFFFAOYSA-N
XLogP3.85
TPSA79.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.85
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974344
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111357626
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973756
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613184
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974144
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
2-(3-ethoxypropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111222952
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974254

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111974517) is 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCc1c[nH]c2cc(C)ccc12.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NRBADSKJHVSUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O.HI/c1-6-24-23(27-15-21-17(3)28-29(18(21)4)11-12-30-5)25-10-9-19-14-26-22-13-16(2)7-8-20(19)22;/h7-8,13-14,26H,6,9-12,15H2,1-5H3,(H2,24,25,27);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111974517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).