2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

C21H36FN5 — CID 111827153

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc(F)c(CN(C)C)c2)NCC)CC1
InChIInChI=1S/C21H36FN5/c1-5-11-27-12-9-19(10-13-27)25-21(23-6-2)24-15-17-7-8-20(22)18(14-17)16-26(3)4/h7-8,14,19H,5-6,9-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyPSEUWZRQPRUWFK-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.82
Rot. Bonds8

About 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111827153) has the molecular formula C21H36FN5 and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111827153
Molecular FormulaC21H36FN5
Molecular Weight377.55 g/mol
Exact Mass377.30
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc(F)c(CN(C)C)c2)NCC)CC1
InChIInChI=1S/C21H36FN5/c1-5-11-27-12-9-19(10-13-27)25-21(23-6-2)24-15-17-7-8-20(22)18(14-17)16-26(3)4/h7-8,14,19H,5-6,9-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyPSEUWZRQPRUWFK-UHFFFAOYSA-N
XLogP2.82
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.82
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-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111826149
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979074
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110985956
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111827153) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2ccc(F)c(CN(C)C)c2)NCC)CC1.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is PSEUWZRQPRUWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5/c1-5-11-27-12-9-19(10-13-27)25-21(23-6-2)24-15-17-7-8-20(22)18(14-17)16-26(3)4/h7-8,14,19H,5-6,9-13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 377.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111827153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).