N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C21H30F3IN4 — CID 111263192

IUPACN-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C21H29F3N4.HI/c1-2-25-20(26-14-17-8-11-27(15-17)16-21(22,23)24)28-12-9-19(10-13-28)18-6-4-3-5-7-18;/h3-7,9,17H,2,8,10-16H2,1H3,(H,25,26);1H
InChIKeyXVNNZFCYMDOBTR-UHFFFAOYSA-N
MW522.40 g/mol
LogP4.24
Rot. Bonds5

About N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111263192) has the molecular formula C21H30F3IN4 and a molecular weight of 522.40 g/mol. Its IUPAC name is N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID111263192
Molecular FormulaC21H30F3IN4
Molecular Weight522.40 g/mol
Exact Mass522.15
IUPAC NameN-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C21H29F3N4.HI/c1-2-25-20(26-14-17-8-11-27(15-17)16-21(22,23)24)28-12-9-19(10-13-28)18-6-4-3-5-7-18;/h3-7,9,17H,2,8,10-16H2,1H3,(H,25,26);1H
InChIKeyXVNNZFCYMDOBTR-UHFFFAOYSA-N
XLogP4.24
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111724369
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119157901
N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263370
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263120
N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111065449
4-benzylidene-N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414792
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111361250
N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 109489927
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263811

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111263192) is N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is XVNNZFCYMDOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4.HI/c1-2-25-20(26-14-17-8-11-27(15-17)16-21(22,23)24)28-12-9-19(10-13-28)18-6-4-3-5-7-18;/h3-7,9,17H,2,8,10-16H2,1H3,(H,25,26);1H.
What are the key properties of N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 522.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111263192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).