3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine

C19H29F3N4 — CID 111985121

IUPAC3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H29F3N4/c1-3-23-18(24-12-11-19(20,21)22)25(2)15-16-7-9-17(10-8-16)26-13-5-4-6-14-26/h7-10H,3-6,11-15H2,1-2H3,(H,23,24)
InChIKeyUHJIXFFRKANTRQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.03
Rot. Bonds6

About 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine

3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111985121) has the molecular formula C19H29F3N4 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111985121
Molecular FormulaC19H29F3N4
Molecular Weight370.46 g/mol
Exact Mass370.23
IUPAC Name3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H29F3N4/c1-3-23-18(24-12-11-19(20,21)22)25(2)15-16-7-9-17(10-8-16)26-13-5-4-6-14-26/h7-10H,3-6,11-15H2,1-2H3,(H,23,24)
InChIKeyUHJIXFFRKANTRQ-UHFFFAOYSA-N
XLogP4.03
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111414530
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111519458
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414534
3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300149
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111307148
N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414382
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 111985121) is 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is UHJIXFFRKANTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4/c1-3-23-18(24-12-11-19(20,21)22)25(2)15-16-7-9-17(10-8-16)26-13-5-4-6-14-26/h7-10H,3-6,11-15H2,1-2H3,(H,23,24).
What are the key properties of 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine?
3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 370.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111985121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).