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

C21H32FN5O — CID 111148441

IUPAC4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
SMILESCCC(CCN/C(=N\C)N1CCN(c2ccccc2F)CC1)N1CCCC1=O
InChIInChI=1S/C21H32FN5O/c1-3-17(27-12-6-9-20(27)28)10-11-24-21(23-2)26-15-13-25(14-16-26)19-8-5-4-7-18(19)22/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H,23,24)
InChIKeyIUUKHLZPVPCLKT-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.31
Rot. Bonds6

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

4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide (PubChem CID 111148441) has the molecular formula C21H32FN5O and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
PubChem CID111148441
Molecular FormulaC21H32FN5O
Molecular Weight389.52 g/mol
Exact Mass389.26
IUPAC Name4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
SMILESCCC(CCN/C(=N\C)N1CCN(c2ccccc2F)CC1)N1CCCC1=O
InChIInChI=1S/C21H32FN5O/c1-3-17(27-12-6-9-20(27)28)10-11-24-21(23-2)26-15-13-25(14-16-26)19-8-5-4-7-18(19)22/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H,23,24)
InChIKeyIUUKHLZPVPCLKT-UHFFFAOYSA-N
XLogP2.31
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.31
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-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111184728
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111149178
(3R)-1-(2-fluorophenyl)-5-oxo-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]pyrrolidine-3-carboxamide
CID 52533833
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
3-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N,N-dimethylpropanamide
CID 111148259
methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254100
4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
CID 111148893
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148849
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471883
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148855
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide (CID 111148441) is 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide is CCC(CCN/C(=N\C)N1CCN(c2ccccc2F)CC1)N1CCCC1=O.
What is the InChIKey of 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The InChIKey is IUUKHLZPVPCLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O/c1-3-17(27-12-6-9-20(27)28)10-11-24-21(23-2)26-15-13-25(14-16-26)19-8-5-4-7-18(19)22/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H,23,24).
What are the key properties of 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide has a molecular weight of 389.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).