1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C21H27FN4 — CID 110986480

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H27FN4/c1-23-21(24-15-18-9-5-6-10-20(18)22)25-19-11-13-26(14-12-19)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H2,23,24,25)
InChIKeyKNNWPEFNBHVOMY-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.16
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 110986480) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID110986480
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H27FN4/c1-23-21(24-15-18-9-5-6-10-20(18)22)25-19-11-13-26(14-12-19)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H2,23,24,25)
InChIKeyKNNWPEFNBHVOMY-UHFFFAOYSA-N
XLogP3.16
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.16
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110986034
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 110986186
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985405
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985419
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111789027
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 110986480) is 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1F)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is KNNWPEFNBHVOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4/c1-23-21(24-15-18-9-5-6-10-20(18)22)25-19-11-13-26(14-12-19)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 354.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110986480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).