1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H35N3O3 — CID 111986737

IUPAC1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NCCCOCC1CCOCC1
InChIInChI=1S/C21H35N3O3/c1-3-22-21(24-15-20(25)19-7-5-17(2)6-8-19)23-11-4-12-27-16-18-9-13-26-14-10-18/h5-8,18,20,25H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyQERDFDJJLJDMMS-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.42
Rot. Bonds10

About 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111986737) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111986737
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NCCCOCC1CCOCC1
InChIInChI=1S/C21H35N3O3/c1-3-22-21(24-15-20(25)19-7-5-17(2)6-8-19)23-11-4-12-27-16-18-9-13-26-14-10-18/h5-8,18,20,25H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyQERDFDJJLJDMMS-UHFFFAOYSA-N
XLogP2.42
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.42
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-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987083
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111986738
2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643396
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111988326
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644998
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109495620
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642612
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644667
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-propylguanidine;hydroiodide
CID 111228170
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111643811

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111986737) is 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(O)c1ccc(C)cc1)NCCCOCC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is QERDFDJJLJDMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-3-22-21(24-15-20(25)19-7-5-17(2)6-8-19)23-11-4-12-27-16-18-9-13-26-14-10-18/h5-8,18,20,25H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111986737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).