3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C19H28F2N4O — CID 109386651

IUPAC3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N(C)CC1CCOC1
InChIInChI=1S/C19H28F2N4O/c1-22-19(24(2)11-15-6-8-26-13-15)23-10-14-5-7-25(12-14)16-3-4-17(20)18(21)9-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,22,23)
InChIKeyRMXCXZHPPWGAIY-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.33
Rot. Bonds5

About 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386651) has the molecular formula C19H28F2N4O and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386651
Molecular FormulaC19H28F2N4O
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N(C)CC1CCOC1
InChIInChI=1S/C19H28F2N4O/c1-22-19(24(2)11-15-6-8-26-13-15)23-10-14-5-7-25(12-14)16-3-4-17(20)18(21)9-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,22,23)
InChIKeyRMXCXZHPPWGAIY-UHFFFAOYSA-N
XLogP2.33
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386651) is 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N(C)CC1CCOC1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is RMXCXZHPPWGAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O/c1-22-19(24(2)11-15-6-8-26-13-15)23-10-14-5-7-25(12-14)16-3-4-17(20)18(21)9-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 366.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).