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

C22H35F2N5O — CID 111313668

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H35F2N5O/c1-4-25-21(27-16-22(2,3)29-9-11-30-12-10-29)26-14-17-7-8-28(15-17)18-5-6-19(23)20(24)13-18/h5-6,13,17H,4,7-12,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyRCXWHDNMNVMPKG-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.46
Rot. Bonds7

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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111313668) has the molecular formula C22H35F2N5O and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111313668
Molecular FormulaC22H35F2N5O
Molecular Weight423.55 g/mol
Exact Mass423.28
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H35F2N5O/c1-4-25-21(27-16-22(2,3)29-9-11-30-12-10-29)26-14-17-7-8-28(15-17)18-5-6-19(23)20(24)13-18/h5-6,13,17H,4,7-12,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyRCXWHDNMNVMPKG-UHFFFAOYSA-N
XLogP2.46
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.46
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-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313778
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418427
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111313642
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879719
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477928
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111007282
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003268
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111610194
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111313668) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is RCXWHDNMNVMPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N5O/c1-4-25-21(27-16-22(2,3)29-9-11-30-12-10-29)26-14-17-7-8-28(15-17)18-5-6-19(23)20(24)13-18/h5-6,13,17H,4,7-12,14-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 423.55 g/mol, XLogP of 2.46, 7 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]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111313668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).