2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine

C22H36N4O — CID 111716540

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H36N4O/c1-5-22(6-2,13-15-27)16-25-21(23-7-3)24-14-12-18-17(4)26-20-11-9-8-10-19(18)20/h8-11,26-27H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyXNMVTCVOFLGOPJ-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.76
Rot. Bonds10

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111716540) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111716540
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H36N4O/c1-5-22(6-2,13-15-27)16-25-21(23-7-3)24-14-12-18-17(4)26-20-11-9-8-10-19(18)20/h8-11,26-27H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyXNMVTCVOFLGOPJ-UHFFFAOYSA-N
XLogP3.76
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.76
H-Bond Donors ≤ 54
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'}

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Related Compounds

1-ethyl-2-(2-methoxyethyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110941363
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602321
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377103
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
1-[2-(benzenesulfonyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
CID 111716785
1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111715939
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111095471
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111716540) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCc1c(C)[nH]c2ccccc12.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is XNMVTCVOFLGOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-5-22(6-2,13-15-27)16-25-21(23-7-3)24-14-12-18-17(4)26-20-11-9-8-10-19(18)20/h8-11,26-27H,5-7,12-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 372.56 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111716540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).