2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C18H24ClF2N5O2 — CID 111988713

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C18H24ClF2N5O2/c1-4-22-17(24-11-18(2,27)13-9-25-26(3)10-13)23-8-12-7-14(19)5-6-15(12)28-16(20)21/h5-7,9-10,16,27H,4,8,11H2,1-3H3,(H2,22,23,24)
InChIKeyXPMYQVYYNFZVQY-UHFFFAOYSA-N
MW415.87 g/mol
LogP2.64
Rot. Bonds8

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111988713) has the molecular formula C18H24ClF2N5O2 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111988713
Molecular FormulaC18H24ClF2N5O2
Molecular Weight415.87 g/mol
Exact Mass415.16
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C18H24ClF2N5O2/c1-4-22-17(24-11-18(2,27)13-9-25-26(3)10-13)23-8-12-7-14(19)5-6-15(12)28-16(20)21/h5-7,9-10,16,27H,4,8,11H2,1-3H3,(H2,22,23,24)
InChIKeyXPMYQVYYNFZVQY-UHFFFAOYSA-N
XLogP2.64
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111656218
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420030
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655419
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657220
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
1-ethyl-2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657078

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111988713) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is XPMYQVYYNFZVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N5O2/c1-4-22-17(24-11-18(2,27)13-9-25-26(3)10-13)23-8-12-7-14(19)5-6-15(12)28-16(20)21/h5-7,9-10,16,27H,4,8,11H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 415.87 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111988713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).