1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine

C21H34N4O — CID 111714762

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H34N4O/c1-4-22-21(25-14-17(10-12-26)13-16(2)3)23-11-9-18-15-24-20-8-6-5-7-19(18)20/h5-8,15-17,24,26H,4,9-14H2,1-3H3,(H2,22,23,25)
InChIKeyIJOYRHJBIHBQGZ-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.31
Rot. Bonds10

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine (PubChem CID 111714762) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
PubChem CID111714762
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H34N4O/c1-4-22-21(25-14-17(10-12-26)13-16(2)3)23-11-9-18-15-24-20-8-6-5-7-19(18)20/h5-8,15-17,24,26H,4,9-14H2,1-3H3,(H2,22,23,25)
InChIKeyIJOYRHJBIHBQGZ-UHFFFAOYSA-N
XLogP3.31
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111715607
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 110997195
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 109493579
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111715156
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715418
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178735
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 109476802
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine (CID 111714762) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The InChIKey is IJOYRHJBIHBQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-4-22-21(25-14-17(10-12-26)13-16(2)3)23-11-9-18-15-24-20-8-6-5-7-19(18)20/h5-8,15-17,24,26H,4,9-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111714762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).