N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

C16H29F3IN5O — CID 111984818

IUPACN-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C16H28F3N5O.HI/c1-2-20-15(21-6-5-16(17,18)19)24-11-9-22(10-12-24)13-14(25)23-7-3-4-8-23;/h2-13H2,1H3,(H,20,21);1H
InChIKeyARRXVEFJEYPNAR-UHFFFAOYSA-N
MW491.34 g/mol
LogP1.76
Rot. Bonds5

About N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111984818) has the molecular formula C16H29F3IN5O and a molecular weight of 491.34 g/mol. Its IUPAC name is N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111984818
Molecular FormulaC16H29F3IN5O
Molecular Weight491.34 g/mol
Exact Mass491.14
IUPAC NameN-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C16H28F3N5O.HI/c1-2-20-15(21-6-5-16(17,18)19)24-11-9-22(10-12-24)13-14(25)23-7-3-4-8-23;/h2-13H2,1H3,(H,20,21);1H
InChIKeyARRXVEFJEYPNAR-UHFFFAOYSA-N
XLogP1.76
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111367102
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111419673
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
N-ethyl-4-methyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide
CID 111983930
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide
CID 111419615
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111502548
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402824
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367043
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111419647

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (CID 111984818) is N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)N1CCN(CC(=O)N2CCCC2)CC1.I.
What is the InChIKey of N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ARRXVEFJEYPNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O.HI/c1-2-20-15(21-6-5-16(17,18)19)24-11-9-22(10-12-24)13-14(25)23-7-3-4-8-23;/h2-13H2,1H3,(H,20,21);1H.
What are the key properties of N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111984818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).