4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide

C21H33F2N5 — CID 109451249

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H33F2N5/c1-2-24-21(25-9-3-4-10-26-11-5-6-12-26)28-15-13-27(14-16-28)20-17-18(22)7-8-19(20)23/h7-8,17H,2-6,9-16H2,1H3,(H,24,25)
InChIKeyQGJOVAUIFCHZMH-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.93
Rot. Bonds7

About 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide (PubChem CID 109451249) has the molecular formula C21H33F2N5 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
PubChem CID109451249
Molecular FormulaC21H33F2N5
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H33F2N5/c1-2-24-21(25-9-3-4-10-26-11-5-6-12-26)28-15-13-27(14-16-28)20-17-18(22)7-8-19(20)23/h7-8,17H,2-6,9-16H2,1H3,(H,24,25)
InChIKeyQGJOVAUIFCHZMH-UHFFFAOYSA-N
XLogP2.93
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
4-(2,5-difluorophenyl)-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide
CID 109451373
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109451216
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
N-ethyl-4-pyridin-2-yl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111221185
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide (CID 109451249) is 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCCC1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
The InChIKey is QGJOVAUIFCHZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N5/c1-2-24-21(25-9-3-4-10-26-11-5-6-12-26)28-15-13-27(14-16-28)20-17-18(22)7-8-19(20)23/h7-8,17H,2-6,9-16H2,1H3,(H,24,25).
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide has a molecular weight of 393.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109451249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).