1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine

C20H31F2N3O3 — CID 109495757

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(CCOCC)CC1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H31F2N3O3/c1-3-23-19(25-14-20(9-10-20)11-12-27-4-2)24-13-17(26)15-5-7-16(8-6-15)28-18(21)22/h5-8,17-18,26H,3-4,9-14H2,1-2H3,(H2,23,24,25)
InChIKeyGQPBUAQXOMQPBZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.08
Rot. Bonds12

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine (PubChem CID 109495757) has the molecular formula C20H31F2N3O3 and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
PubChem CID109495757
Molecular FormulaC20H31F2N3O3
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(CCOCC)CC1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H31F2N3O3/c1-3-23-19(25-14-20(9-10-20)11-12-27-4-2)24-13-17(26)15-5-7-16(8-6-15)28-18(21)22/h5-8,17-18,26H,3-4,9-14H2,1-2H3,(H2,23,24,25)
InChIKeyGQPBUAQXOMQPBZ-UHFFFAOYSA-N
XLogP3.08
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.08
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-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109495755
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-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109494477
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
CID 109495485
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408364
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine (CID 109495757) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine is CCN/C(=N\CC1(CCOCC)CC1)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine?
The InChIKey is GQPBUAQXOMQPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O3/c1-3-23-19(25-14-20(9-10-20)11-12-27-4-2)24-13-17(26)15-5-7-16(8-6-15)28-18(21)22/h5-8,17-18,26H,3-4,9-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine has a molecular weight of 399.48 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 109495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).