N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide

C22H34FN5O — CID 111149178

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H34FN5O/c1-3-18(28-13-7-10-21(28)29)11-12-25-22(24-4-2)27-16-14-26(15-17-27)20-9-6-5-8-19(20)23/h5-6,8-9,18H,3-4,7,10-17H2,1-2H3,(H,24,25)
InChIKeyKLFNIULIHJPTII-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.70
Rot. Bonds7

About N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide (PubChem CID 111149178) has the molecular formula C22H34FN5O and a molecular weight of 403.55 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
PubChem CID111149178
Molecular FormulaC22H34FN5O
Molecular Weight403.55 g/mol
Exact Mass403.27
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H34FN5O/c1-3-18(28-13-7-10-21(28)29)11-12-25-22(24-4-2)27-16-14-26(15-17-27)20-9-6-5-8-19(20)23/h5-6,8-9,18H,3-4,7,10-17H2,1-2H3,(H,24,25)
InChIKeyKLFNIULIHJPTII-UHFFFAOYSA-N
XLogP2.70
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.70
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'}

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Related Compounds

4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111148441
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947384
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111184728
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
4-ethoxy-N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperidine-1-carboximidamide;hydroiodide
CID 111958904
N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111148661
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 111148361

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide (CID 111149178) is N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide is CCN/C(=N\CCC(CC)N1CCCC1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The InChIKey is KLFNIULIHJPTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O/c1-3-18(28-13-7-10-21(28)29)11-12-25-22(24-4-2)27-16-14-26(15-17-27)20-9-6-5-8-19(20)23/h5-6,8-9,18H,3-4,7,10-17H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide has a molecular weight of 403.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111149178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).