3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C24H40FN5O — CID 111497797

IUPAC3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C24H40FN5O/c1-5-26-23(29(3)18-20-9-10-22(31-4)21(25)17-20)27-19-24(11-15-28(2)16-12-24)30-13-7-6-8-14-30/h9-10,17H,5-8,11-16,18-19H2,1-4H3,(H,26,27)
InChIKeyNAZIRUGPUJOVDY-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.18
Rot. Bonds7

About 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111497797) has the molecular formula C24H40FN5O and a molecular weight of 433.62 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111497797
Molecular FormulaC24H40FN5O
Molecular Weight433.62 g/mol
Exact Mass433.32
IUPAC Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C24H40FN5O/c1-5-26-23(29(3)18-20-9-10-22(31-4)21(25)17-20)27-19-24(11-15-28(2)16-12-24)30-13-7-6-8-14-30/h9-10,17H,5-8,11-16,18-19H2,1-4H3,(H,26,27)
InChIKeyNAZIRUGPUJOVDY-UHFFFAOYSA-N
XLogP3.18
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497584
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
CID 111366951
3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111497808
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497360
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111367023
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylguanidine
CID 111366903
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497905
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517613
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111497797) is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is NAZIRUGPUJOVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN5O/c1-5-26-23(29(3)18-20-9-10-22(31-4)21(25)17-20)27-19-24(11-15-28(2)16-12-24)30-13-7-6-8-14-30/h9-10,17H,5-8,11-16,18-19H2,1-4H3,(H,26,27).
What are the key properties of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 433.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111497797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).