1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine

C21H35N3O3 — CID 109494477

IUPAC1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCOC)CC1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H35N3O3/c1-5-22-20(24-15-21(10-11-21)12-13-26-4)23-14-19(25)17-6-8-18(9-7-17)27-16(2)3/h6-9,16,19,25H,5,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyZQESFNUJGLNWKU-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.88
Rot. Bonds11

About 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine (PubChem CID 109494477) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
PubChem CID109494477
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCOC)CC1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H35N3O3/c1-5-22-20(24-15-21(10-11-21)12-13-26-4)23-14-19(25)17-6-8-18(9-7-17)27-16(2)3/h6-9,16,19,25H,5,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyZQESFNUJGLNWKU-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109495755
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
CID 109495757
2-[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109493774
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109494821
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109493405
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494204
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998325
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494302
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109493611
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493710

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine (CID 109494477) is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine is CCN/C(=N\CC1(CCOC)CC1)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
The InChIKey is ZQESFNUJGLNWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-5-22-20(24-15-21(10-11-21)12-13-26-4)23-14-19(25)17-6-8-18(9-7-17)27-16(2)3/h6-9,16,19,25H,5,10-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 109494477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).