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

C21H33N5O2 — CID 111184728

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
SMILESCCC(CCN/C(=N\C)N1CCN(c2ccccc2O)CC1)N1CCCC1=O
InChIInChI=1S/C21H33N5O2/c1-3-17(26-12-6-9-20(26)28)10-11-23-21(22-2)25-15-13-24(14-16-25)18-7-4-5-8-19(18)27/h4-5,7-8,17,27H,3,6,9-16H2,1-2H3,(H,22,23)
InChIKeyYWIFWFMKWNGPNF-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.88
Rot. Bonds6

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

4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide (PubChem CID 111184728) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
PubChem CID111184728
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
SMILESCCC(CCN/C(=N\C)N1CCN(c2ccccc2O)CC1)N1CCCC1=O
InChIInChI=1S/C21H33N5O2/c1-3-17(26-12-6-9-20(26)28)10-11-23-21(22-2)25-15-13-24(14-16-25)18-7-4-5-8-19(18)27/h4-5,7-8,17,27H,3,6,9-16H2,1-2H3,(H,22,23)
InChIKeyYWIFWFMKWNGPNF-UHFFFAOYSA-N
XLogP1.88
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111149178
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185138
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254100
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185737
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186120
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186066
N-butan-2-yl-4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111186112

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide (CID 111184728) is 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide is CCC(CCN/C(=N\C)N1CCN(c2ccccc2O)CC1)N1CCCC1=O.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
The InChIKey is YWIFWFMKWNGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-3-17(26-12-6-9-20(26)28)10-11-23-21(22-2)25-15-13-24(14-16-25)18-7-4-5-8-19(18)27/h4-5,7-8,17,27H,3,6,9-16H2,1-2H3,(H,22,23).
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide?
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide has a molecular weight of 387.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111184728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).