N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C20H30F2N4 — CID 109453382

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C20H30F2N4/c1-19(2)13-26(20(19,3)4)18(23-5)24-11-14-8-9-25(12-14)15-6-7-16(21)17(22)10-15/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,23,24)
InChIKeyLAFMQCOOGIJVAF-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.49
Rot. Bonds3

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109453382) has the molecular formula C20H30F2N4 and a molecular weight of 364.48 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109453382
Molecular FormulaC20H30F2N4
Molecular Weight364.48 g/mol
Exact Mass364.24
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C20H30F2N4/c1-19(2)13-26(20(19,3)4)18(23-5)24-11-14-8-9-25(12-14)15-6-7-16(21)17(22)10-15/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,23,24)
InChIKeyLAFMQCOOGIJVAF-UHFFFAOYSA-N
XLogP3.49
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290595
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453671
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
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-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469998
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894712
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738660

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109453382) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is C/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is LAFMQCOOGIJVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4/c1-19(2)13-26(20(19,3)4)18(23-5)24-11-14-8-9-25(12-14)15-6-7-16(21)17(22)10-15/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,23,24).
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 364.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).