1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C24H41N3O2 — CID 111715478

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(CCO)CC(C)C
InChIInChI=1S/C24H41N3O2/c1-5-25-23(26-17-21(10-13-28)16-19(2)3)27-18-24(11-14-29-15-12-24)22-9-7-6-8-20(22)4/h6-9,19,21,28H,5,10-18H2,1-4H3,(H2,25,26,27)
InChIKeyWRLQDSGOTORSLG-UHFFFAOYSA-N
MW403.61 g/mol
LogP3.64
Rot. Bonds10

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111715478) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111715478
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(CCO)CC(C)C
InChIInChI=1S/C24H41N3O2/c1-5-25-23(26-17-21(10-13-28)16-19(2)3)27-18-24(11-14-29-15-12-24)22-9-7-6-8-20(22)4/h6-9,19,21,28H,5,10-18H2,1-4H3,(H2,25,26,27)
InChIKeyWRLQDSGOTORSLG-UHFFFAOYSA-N
XLogP3.64
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111715390
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369177
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111712278
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111007097
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934139
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111715478) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is WRLQDSGOTORSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-5-25-23(26-17-21(10-13-28)16-19(2)3)27-18-24(11-14-29-15-12-24)22-9-7-6-8-20(22)4/h6-9,19,21,28H,5,10-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 403.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111715478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).