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

C23H30F2N4O2 — CID 111879719

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H30F2N4O2/c1-4-26-23(28-14-17-5-7-19(30-2)12-22(17)31-3)27-13-16-9-10-29(15-16)18-6-8-20(24)21(25)11-18/h5-8,11-12,16H,4,9-10,13-15H2,1-3H3,(H2,26,27,28)
InChIKeyTTZDGRPFNZGHKL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.56
Rot. Bonds8

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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111879719) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111879719
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H30F2N4O2/c1-4-26-23(28-14-17-5-7-19(30-2)12-22(17)31-3)27-13-16-9-10-29(15-16)18-6-8-20(24)21(25)11-18/h5-8,11-12,16H,4,9-10,13-15H2,1-3H3,(H2,26,27,28)
InChIKeyTTZDGRPFNZGHKL-UHFFFAOYSA-N
XLogP3.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.56
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111215988
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111865636
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418427
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313668
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111880141
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893241
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939906
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954717
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377010
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477928

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine (CID 111879719) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is TTZDGRPFNZGHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-4-26-23(28-14-17-5-7-19(30-2)12-22(17)31-3)27-13-16-9-10-29(15-16)18-6-8-20(24)21(25)11-18/h5-8,11-12,16H,4,9-10,13-15H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 432.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111879719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).