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

C22H28F2N4O2 — CID 111084683

IUPAC2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2CCN(c3ccc(F)c(F)c3)C2)cc1OC
InChIInChI=1S/C22H28F2N4O2/c1-29-20-6-3-15(11-21(20)30-2)7-9-26-22(25)27-13-16-8-10-28(14-16)17-4-5-18(23)19(24)12-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H3,25,26,27)
InChIKeyIBCNKLWSTWSKKO-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.96
Rot. Bonds8

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

2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111084683) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111084683
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2CCN(c3ccc(F)c(F)c3)C2)cc1OC
InChIInChI=1S/C22H28F2N4O2/c1-29-20-6-3-15(11-21(20)30-2)7-9-26-22(25)27-13-16-8-10-28(14-16)17-4-5-18(23)19(24)12-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H3,25,26,27)
InChIKeyIBCNKLWSTWSKKO-UHFFFAOYSA-N
XLogP2.96
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065423
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
CID 111859859
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
CID 111084695
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111213902
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737614
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234932

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111084683) is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CC2CCN(c3ccc(F)c(F)c3)C2)cc1OC.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is IBCNKLWSTWSKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-29-20-6-3-15(11-21(20)30-2)7-9-26-22(25)27-13-16-8-10-28(14-16)17-4-5-18(23)19(24)12-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H3,25,26,27).
What are the key properties of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 418.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111084683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).