2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C18H29F2IN4O — CID 111234932

IUPAC2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)NC(C)COC.I
InChIInChI=1S/C18H28F2N4O.HI/c1-4-21-18(23-13(2)12-25-3)22-10-14-7-8-24(11-14)15-5-6-16(19)17(20)9-15;/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyRDTUUBLZDYSXPK-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.00
Rot. Bonds7

About 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111234932) has the molecular formula C18H29F2IN4O and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111234932
Molecular FormulaC18H29F2IN4O
Molecular Weight482.36 g/mol
Exact Mass482.14
IUPAC Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)NC(C)COC.I
InChIInChI=1S/C18H28F2N4O.HI/c1-4-21-18(23-13(2)12-25-3)22-10-14-7-8-24(11-14)15-5-6-16(19)17(20)9-15;/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyRDTUUBLZDYSXPK-UHFFFAOYSA-N
XLogP3.00
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.00
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-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948268
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737614
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111234888
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110999298
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789313
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111092749
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111082127
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111234932) is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)NC(C)COC.I.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is RDTUUBLZDYSXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O.HI/c1-4-21-18(23-13(2)12-25-3)22-10-14-7-8-24(11-14)15-5-6-16(19)17(20)9-15;/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 482.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111234932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).