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

C18H28F2N4 — CID 111000869

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)NC(C)C(C)C
InChIInChI=1S/C18H28F2N4/c1-12(2)13(3)23-18(21-4)22-10-14-7-8-24(11-14)15-5-6-16(19)17(20)9-15/h5-6,9,12-14H,7-8,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyBKJGNJCYJKBEPQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.00
Rot. Bonds5

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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111000869) has the molecular formula C18H28F2N4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111000869
Molecular FormulaC18H28F2N4
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)NC(C)C(C)C
InChIInChI=1S/C18H28F2N4/c1-12(2)13(3)23-18(21-4)22-10-14-7-8-24(11-14)15-5-6-16(19)17(20)9-15/h5-6,9,12-14H,7-8,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyBKJGNJCYJKBEPQ-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
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-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894712
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111693487
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469998
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353771

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111000869) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)NC(C)C(C)C.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is BKJGNJCYJKBEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4/c1-12(2)13(3)23-18(21-4)22-10-14-7-8-24(11-14)15-5-6-16(19)17(20)9-15/h5-6,9,12-14H,7-8,10-11H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 338.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111000869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).