2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C21H33IN4O2 — CID 111979318

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc21)NC1CCC(O)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-2-22-21(24-17-9-11-18(26)12-10-17)23-14-5-8-20(27)25-15-13-16-6-3-4-7-19(16)25;/h3-4,6-7,17-18,26H,2,5,8-15H2,1H3,(H2,22,23,24);1H
InChIKeyMYCCOWFLQDDIFD-UHFFFAOYSA-N
MW500.43 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111979318) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111979318
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc21)NC1CCC(O)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-2-22-21(24-17-9-11-18(26)12-10-17)23-14-5-8-20(27)25-15-13-16-6-3-4-7-19(16)25;/h3-4,6-7,17-18,26H,2,5,8-15H2,1H3,(H2,22,23,24);1H
InChIKeyMYCCOWFLQDDIFD-UHFFFAOYSA-N
XLogP2.83
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
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

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136920425
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019095
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111560293
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829684
1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111559132
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979415
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
N-cyclopropyl-2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]acetamide
CID 110984904
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190884
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111190517
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111979318) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCCC(=O)N1CCc2ccccc21)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is MYCCOWFLQDDIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-2-22-21(24-17-9-11-18(26)12-10-17)23-14-5-8-20(27)25-15-13-16-6-3-4-7-19(16)25;/h3-4,6-7,17-18,26H,2,5,8-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111979318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).