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

C24H34FN5 — CID 110985956

IUPAC1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34FN5/c1-4-26-24(27-17-20-10-11-23(29(2)3)22(25)16-20)28-21-12-14-30(15-13-21)18-19-8-6-5-7-9-19/h5-11,16,21H,4,12-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyVGNNDOMHYBSAFY-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.61
Rot. Bonds7

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

1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine (PubChem CID 110985956) has the molecular formula C24H34FN5 and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
PubChem CID110985956
Molecular FormulaC24H34FN5
Molecular Weight411.57 g/mol
Exact Mass411.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34FN5/c1-4-26-24(27-17-20-10-11-23(29(2)3)22(25)16-20)28-21-12-14-30(15-13-21)18-19-8-6-5-7-9-19/h5-11,16,21H,4,12-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyVGNNDOMHYBSAFY-UHFFFAOYSA-N
XLogP3.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.61
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-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111548868
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 110985335
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827153
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111833433
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine (CID 110985956) is 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine?
The InChIKey is VGNNDOMHYBSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5/c1-4-26-24(27-17-20-10-11-23(29(2)3)22(25)16-20)28-21-12-14-30(15-13-21)18-19-8-6-5-7-9-19/h5-11,16,21H,4,12-15,17-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine?
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine has a molecular weight of 411.57 g/mol, XLogP of 3.61, 7 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)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 110985956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).