2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H30F3N5 — CID 111318150

IUPAC2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(C(C)C)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5/c1-12(2)24-8-5-13(6-9-24)21-15(20-3)22-14-4-7-23(10-14)11-16(17,18)19/h12-14H,4-11H2,1-3H3,(H2,20,21,22)
InChIKeyYPYUASQVACJIKW-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.66
Rot. Bonds4

About 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111318150) has the molecular formula C16H30F3N5 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111318150
Molecular FormulaC16H30F3N5
Molecular Weight349.45 g/mol
Exact Mass349.25
IUPAC Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(C(C)C)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5/c1-12(2)24-8-5-13(6-9-24)21-15(20-3)22-14-4-7-23(10-14)11-16(17,18)19/h12-14H,4-11H2,1-3H3,(H2,20,21,22)
InChIKeyYPYUASQVACJIKW-UHFFFAOYSA-N
XLogP1.66
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.66
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'}

Analyze 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915556
1-tert-butyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110965052
1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914300
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111891458
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914520
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111611688
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913848
3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111914156

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111318150) is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(/NC1CCN(C(C)C)CC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is YPYUASQVACJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5/c1-12(2)24-8-5-13(6-9-24)21-15(20-3)22-14-4-7-23(10-14)11-16(17,18)19/h12-14H,4-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 349.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111318150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).