1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine

C20H31F3N4O — CID 111815094

IUPAC1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N4O/c1-3-28-13-5-11-25-19(24)26-14-16-6-4-12-27(2)18(16)15-7-9-17(10-8-15)20(21,22)23/h7-10,16,18H,3-6,11-14H2,1-2H3,(H3,24,25,26)
InChIKeyYOJTXNQJULKDMJ-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.42
Rot. Bonds8

About 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine

1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (PubChem CID 111815094) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
PubChem CID111815094
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N4O/c1-3-28-13-5-11-25-19(24)26-14-16-6-4-12-27(2)18(16)15-7-9-17(10-8-15)20(21,22)23/h7-10,16,18H,3-6,11-14H2,1-2H3,(H3,24,25,26)
InChIKeyYOJTXNQJULKDMJ-UHFFFAOYSA-N
XLogP3.42
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815131
1-ethyl-3-(3-methoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790441
1-(3-ethoxypropyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666048
1-(3-ethoxypropyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666047
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815130
1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471495
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815116
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815115
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815096
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 111797540
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111797539

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (CID 111815094) is 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is CCOCCCN/C(N)=N/CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The InChIKey is YOJTXNQJULKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-3-28-13-5-11-25-19(24)26-14-16-6-4-12-27(2)18(16)15-7-9-17(10-8-15)20(21,22)23/h7-10,16,18H,3-6,11-14H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine has a molecular weight of 400.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111815094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).