2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C18H29F2IN4O — CID 111261110

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC1CCCN1CC.I
InChIInChI=1S/C18H28F2N4O.HI/c1-3-21-18(23-13-15-9-7-11-24(15)4-2)22-12-14-8-5-6-10-16(14)25-17(19)20;/h5-6,8,10,15,17H,3-4,7,9,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyRYEVHYACRIORBD-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.45
Rot. Bonds8

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111261110) has the molecular formula C18H29F2IN4O and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111261110
Molecular FormulaC18H29F2IN4O
Molecular Weight482.36 g/mol
Exact Mass482.14
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC1CCCN1CC.I
InChIInChI=1S/C18H28F2N4O.HI/c1-3-21-18(23-13-15-9-7-11-24(15)4-2)22-12-14-8-5-6-10-16(14)25-17(19)20;/h5-6,8,10,15,17H,3-4,7,9,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyRYEVHYACRIORBD-UHFFFAOYSA-N
XLogP3.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842624
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111764658
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111866061
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111260390
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841486
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111866328

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111261110) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCC1CCCN1CC.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is RYEVHYACRIORBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O.HI/c1-3-21-18(23-13-15-9-7-11-24(15)4-2)22-12-14-8-5-6-10-16(14)25-17(19)20;/h5-6,8,10,15,17H,3-4,7,9,11-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 482.36 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111261110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).