3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine

C22H29FN4O — CID 111068451

IUPAC3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCc1ccccc1
InChIInChI=1S/C22H29FN4O/c1-26(2)22(24-15-17-6-4-3-5-7-17)25-16-18-8-9-21(20(23)14-18)27-12-10-19(28)11-13-27/h3-9,14,19,28H,10-13,15-16H2,1-2H3,(H,24,25)
InChIKeyIQKXDHSBJNQHGR-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.99
Rot. Bonds5

About 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine

3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine (PubChem CID 111068451) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine
PubChem CID111068451
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCc1ccccc1
InChIInChI=1S/C22H29FN4O/c1-26(2)22(24-15-17-6-4-3-5-7-17)25-16-18-8-9-21(20(23)14-18)27-12-10-19(28)11-13-27/h3-9,14,19,28H,10-13,15-16H2,1-2H3,(H,24,25)
InChIKeyIQKXDHSBJNQHGR-UHFFFAOYSA-N
XLogP2.99
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.99
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

3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307665
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419437
N-benzyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylcarbamoylamino]-N-methylpropanamide
CID 86880649
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272584
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylguanidine
CID 111367917
1-ethyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylurea
CID 110922120
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984929
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(1-methylcyclobutyl)urea
CID 109397854

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine (CID 111068451) is 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCc1ccccc1.
What is the InChIKey of 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine?
The InChIKey is IQKXDHSBJNQHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-26(2)22(24-15-17-6-4-3-5-7-17)25-16-18-8-9-21(20(23)14-18)27-12-10-19(28)11-13-27/h3-9,14,19,28H,10-13,15-16H2,1-2H3,(H,24,25).
What are the key properties of 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine?
3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine has a molecular weight of 384.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111068451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).