1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H26F2IN5O — CID 111288646

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C18H25F2N5O.HI/c1-3-21-18(22-10-4-12-25-13-5-11-23-25)24(2)14-15-6-8-16(9-7-15)26-17(19)20;/h5-9,11,13,17H,3-4,10,12,14H2,1-2H3,(H,21,22);1H
InChIKeyBECYUPYQBGAVHH-UHFFFAOYSA-N
MW493.34 g/mol
LogP3.59
Rot. Bonds9

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111288646) has the molecular formula C18H26F2IN5O and a molecular weight of 493.34 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111288646
Molecular FormulaC18H26F2IN5O
Molecular Weight493.34 g/mol
Exact Mass493.12
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C18H25F2N5O.HI/c1-3-21-18(22-10-4-12-25-13-5-11-23-25)24(2)14-15-6-8-16(9-7-15)26-17(19)20;/h5-9,11,13,17H,3-4,10,12,14H2,1-2H3,(H,21,22);1H
InChIKeyBECYUPYQBGAVHH-UHFFFAOYSA-N
XLogP3.59
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111287830
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111288086
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111288057
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111288320
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111288235
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111288751

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111288646) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is BECYUPYQBGAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O.HI/c1-3-21-18(22-10-4-12-25-13-5-11-23-25)24(2)14-15-6-8-16(9-7-15)26-17(19)20;/h5-9,11,13,17H,3-4,10,12,14H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 493.34 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111288646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).