1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine

C20H35N3O2 — CID 111713283

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCc1ccc(OC)cc1
InChIInChI=1S/C20H35N3O2/c1-4-7-18(13-15-24)16-23-20(21-5-2)22-14-6-8-17-9-11-19(25-3)12-10-17/h9-12,18,24H,4-8,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyJMECOWMMJXCZIG-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.98
Rot. Bonds12

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine (PubChem CID 111713283) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
PubChem CID111713283
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCc1ccc(OC)cc1
InChIInChI=1S/C20H35N3O2/c1-4-7-18(13-15-24)16-23-20(21-5-2)22-14-6-8-17-9-11-19(25-3)12-10-17/h9-12,18,24H,4-8,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyJMECOWMMJXCZIG-UHFFFAOYSA-N
XLogP2.98
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111712778
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-methylpropyl)guanidine
CID 111180101
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111715057
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712810
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111712441
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111712792
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712624
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-(3-ethoxypropyl)-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111478544
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine (CID 111713283) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine?
The InChIKey is JMECOWMMJXCZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-4-7-18(13-15-24)16-23-20(21-5-2)22-14-6-8-17-9-11-19(25-3)12-10-17/h9-12,18,24H,4-8,13-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine is sourced from PubChem (CID 111713283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).