1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

C25H33F2N5 — CID 110985780

IUPAC1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33F2N5/c1-28-25(30-21-10-12-31(13-11-21)17-19-5-3-2-4-6-19)29-16-20-9-14-32(18-20)22-7-8-23(26)24(27)15-22/h2-8,15,20-21H,9-14,16-18H2,1H3,(H2,28,29,30)
InChIKeyBZMJNBRNKODQCH-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.62
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (PubChem CID 110985780) has the molecular formula C25H33F2N5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
PubChem CID110985780
Molecular FormulaC25H33F2N5
Molecular Weight441.57 g/mol
Exact Mass441.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33F2N5/c1-28-25(30-21-10-12-31(13-11-21)17-19-5-3-2-4-6-19)29-16-20-9-14-32(18-20)22-7-8-23(26)24(27)15-22/h2-8,15,20-21H,9-14,16-18H2,1H3,(H2,28,29,30)
InChIKeyBZMJNBRNKODQCH-UHFFFAOYSA-N
XLogP3.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110986775
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 95144958
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (CID 110985780) is 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is C/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The InChIKey is BZMJNBRNKODQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5/c1-28-25(30-21-10-12-31(13-11-21)17-19-5-3-2-4-6-19)29-16-20-9-14-32(18-20)22-7-8-23(26)24(27)15-22/h2-8,15,20-21H,9-14,16-18H2,1H3,(H2,28,29,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine has a molecular weight of 441.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 110985780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).