2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C17H27F2IN4O — CID 111098004

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccc(OCC(F)F)c1.I
InChIInChI=1S/C17H26F2N4O.HI/c1-2-23-8-4-6-14(23)11-22-17(20)21-10-13-5-3-7-15(9-13)24-12-16(18)19;/h3,5,7,9,14,16H,2,4,6,8,10-12H2,1H3,(H3,20,21,22);1H
InChIKeySBAJKPRXIJTUQY-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.84
Rot. Bonds8

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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111098004) has the molecular formula C17H27F2IN4O and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111098004
Molecular FormulaC17H27F2IN4O
Molecular Weight468.33 g/mol
Exact Mass468.12
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccc(OCC(F)F)c1.I
InChIInChI=1S/C17H26F2N4O.HI/c1-2-23-8-4-6-14(23)11-22-17(20)21-10-13-5-3-7-15(9-13)24-12-16(18)19;/h3,5,7,9,14,16H,2,4,6,8,10-12H2,1H3,(H3,20,21,22);1H
InChIKeySBAJKPRXIJTUQY-UHFFFAOYSA-N
XLogP2.84
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.84
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048087
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
CID 111032722
ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111097990
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111098004) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1cccc(OCC(F)F)c1.I.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SBAJKPRXIJTUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O.HI/c1-2-23-8-4-6-14(23)11-22-17(20)21-10-13-5-3-7-15(9-13)24-12-16(18)19;/h3,5,7,9,14,16H,2,4,6,8,10-12H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 468.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111098004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).