1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

C24H36N4O3 — CID 111712015

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(OCCOc2ccccc2)nc1)NCC
InChIInChI=1S/C24H36N4O3/c1-3-8-20(13-14-29)17-27-24(25-4-2)28-19-21-11-12-23(26-18-21)31-16-15-30-22-9-6-5-7-10-22/h5-7,9-12,18,20,29H,3-4,8,13-17,19H2,1-2H3,(H2,25,27,28)
InChIKeyBQBLECSNEQMUNU-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.39
Rot. Bonds14

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111712015) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111712015
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(OCCOc2ccccc2)nc1)NCC
InChIInChI=1S/C24H36N4O3/c1-3-8-20(13-14-29)17-27-24(25-4-2)28-19-21-11-12-23(26-18-21)31-16-15-30-22-9-6-5-7-10-22/h5-7,9-12,18,20,29H,3-4,8,13-17,19H2,1-2H3,(H2,25,27,28)
InChIKeyBQBLECSNEQMUNU-UHFFFAOYSA-N
XLogP3.39
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109409031
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
1-ethyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193274
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715647
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111713047
1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111548249

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111712015) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is CCCC(CCO)CN/C(=N/Cc1ccc(OCCOc2ccccc2)nc1)NCC.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is BQBLECSNEQMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-3-8-20(13-14-29)17-27-24(25-4-2)28-19-21-11-12-23(26-18-21)31-16-15-30-22-9-6-5-7-10-22/h5-7,9-12,18,20,29H,3-4,8,13-17,19H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111712015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).