1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C16H29F3N6 — CID 111951929

IUPAC1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C16H29F3N6/c1-6-20-15(21-8-7-9-24(4)11-16(17,18)19)22-10-14-12(2)23-25(5)13(14)3/h6-11H2,1-5H3,(H2,20,21,22)
InChIKeyKAKBCMGZUSRPBO-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.98
Rot. Bonds8

About 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111951929) has the molecular formula C16H29F3N6 and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111951929
Molecular FormulaC16H29F3N6
Molecular Weight362.44 g/mol
Exact Mass362.24
IUPAC Name1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C16H29F3N6/c1-6-20-15(21-8-7-9-24(4)11-16(17,18)19)22-10-14-12(2)23-25(5)13(14)3/h6-11H2,1-5H3,(H2,20,21,22)
InChIKeyKAKBCMGZUSRPBO-UHFFFAOYSA-N
XLogP1.98
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951593
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952426
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111707909
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952034
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950939
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111951929) is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is KAKBCMGZUSRPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N6/c1-6-20-15(21-8-7-9-24(4)11-16(17,18)19)22-10-14-12(2)23-25(5)13(14)3/h6-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 362.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111951929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).