1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide

C21H33IN4O — CID 119151514

IUPAC1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)cc2c(C)c(C)[nH]c12)NCC1CCOCC1.I
InChIInChI=1S/C21H32N4O.HI/c1-5-22-21(23-12-17-6-8-26-9-7-17)24-13-18-10-14(2)11-19-15(3)16(4)25-20(18)19;/h10-11,17,25H,5-9,12-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyWKJINJPNAKKOFD-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.19
Rot. Bonds5

About 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide (PubChem CID 119151514) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide
PubChem CID119151514
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)cc2c(C)c(C)[nH]c12)NCC1CCOCC1.I
InChIInChI=1S/C21H32N4O.HI/c1-5-22-21(23-12-17-6-8-26-9-7-17)24-13-18-10-14(2)11-19-15(3)16(4)25-20(18)19;/h10-11,17,25H,5-9,12-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyWKJINJPNAKKOFD-UHFFFAOYSA-N
XLogP4.19
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
1-(cyclobutylmethyl)-3-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
CID 119151385
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine
CID 119151001
1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162853
N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 71936903
1-(cyclobutylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
CID 119151128
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
CID 75496470
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide (CID 119151514) is 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C)cc2c(C)c(C)[nH]c12)NCC1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide?
The InChIKey is WKJINJPNAKKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-5-22-21(23-12-17-6-8-26-9-7-17)24-13-18-10-14(2)11-19-15(3)16(4)25-20(18)19;/h10-11,17,25H,5-9,12-13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(oxan-4-ylmethyl)-2-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119151514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).