2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

C21H30N4O3 — CID 111979415

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NC1CCC(O)CC1
InChIInChI=1S/C21H30N4O3/c1-2-22-21(24-15-9-11-16(26)12-10-15)23-13-5-6-14-25-19(27)17-7-3-4-8-18(17)20(25)28/h3-4,7-8,15-16,26H,2,5-6,9-14H2,1H3,(H2,22,23,24)
InChIKeyRBXPISOZYHPHNP-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.92
Rot. Bonds7

About 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (PubChem CID 111979415) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
PubChem CID111979415
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NC1CCC(O)CC1
InChIInChI=1S/C21H30N4O3/c1-2-22-21(24-15-9-11-16(26)12-10-15)23-13-5-6-14-25-19(27)17-7-3-4-8-18(17)20(25)28/h3-4,7-8,15-16,26H,2,5-6,9-14H2,1H3,(H2,22,23,24)
InChIKeyRBXPISOZYHPHNP-UHFFFAOYSA-N
XLogP1.92
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892
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
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829628
1-cyclopentyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110991538
1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111189328
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979318
1-ethyl-3-(4-hydroxycyclohexyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111190319
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (CID 111979415) is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is CCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NC1CCC(O)CC1.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The InChIKey is RBXPISOZYHPHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-22-21(24-15-9-11-16(26)12-10-15)23-13-5-6-14-25-19(27)17-7-3-4-8-18(17)20(25)28/h3-4,7-8,15-16,26H,2,5-6,9-14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine has a molecular weight of 386.50 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is sourced from PubChem (CID 111979415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).