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

C19H30F2N4O — CID 111222355

IUPAC2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)NCCCOCC
InChIInChI=1S/C19H30F2N4O/c1-3-22-19(23-9-5-11-26-4-2)24-13-15-8-10-25(14-15)16-6-7-17(20)18(21)12-16/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyWCIUYPIOYIOTOV-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.77
Rot. Bonds9

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

2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111222355) has the molecular formula C19H30F2N4O and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111222355
Molecular FormulaC19H30F2N4O
Molecular Weight368.47 g/mol
Exact Mass368.24
IUPAC Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)NCCCOCC
InChIInChI=1S/C19H30F2N4O/c1-3-22-19(23-9-5-11-26-4-2)24-13-15-8-10-25(14-15)16-6-7-17(20)18(21)12-16/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyWCIUYPIOYIOTOV-UHFFFAOYSA-N
XLogP2.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111222355) is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)NCCCOCC.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is WCIUYPIOYIOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O/c1-3-22-19(23-9-5-11-26-4-2)24-13-15-8-10-25(14-15)16-6-7-17(20)18(21)12-16/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 368.47 g/mol, XLogP of 2.77, 9 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-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111222355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).