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

C22H39N3O3 — CID 111715057

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCOCc1ccc(OC)cc1
InChIInChI=1S/C22H39N3O3/c1-5-23-22(25-16-20(11-13-26)15-18(2)3)24-12-6-14-28-17-19-7-9-21(27-4)10-8-19/h7-10,18,20,26H,5-6,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyMKNZSYWJYHKZIC-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.20
Rot. Bonds14

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (PubChem CID 111715057) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
PubChem CID111715057
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCOCc1ccc(OC)cc1
InChIInChI=1S/C22H39N3O3/c1-5-23-22(25-16-20(11-13-26)15-18(2)3)24-12-6-14-28-17-19-7-9-21(27-4)10-8-19/h7-10,18,20,26H,5-6,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyMKNZSYWJYHKZIC-UHFFFAOYSA-N
XLogP3.20
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111713283
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-methylpropyl)guanidine
CID 111180101
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715265
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941439
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111715458
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181207
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (CID 111715057) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCOCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The InChIKey is MKNZSYWJYHKZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-5-23-22(25-16-20(11-13-26)15-18(2)3)24-12-6-14-28-17-19-7-9-21(27-4)10-8-19/h7-10,18,20,26H,5-6,11-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine has a molecular weight of 393.57 g/mol, XLogP of 3.20, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is sourced from PubChem (CID 111715057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).