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

C24H31N5O2 — CID 111185972

IUPACN-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31N5O2/c1-2-25-24(28-16-14-27(15-17-28)21-6-3-4-7-22(21)30)26-18-19-9-11-20(12-10-19)29-13-5-8-23(29)31/h3-4,6-7,9-12,30H,2,5,8,13-18H2,1H3,(H,25,26)
InChIKeyXGEKEPDBVCIIAT-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.81
Rot. Bonds5

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

N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111185972) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111185972
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31N5O2/c1-2-25-24(28-16-14-27(15-17-28)21-6-3-4-7-22(21)30)26-18-19-9-11-20(12-10-19)29-13-5-8-23(29)31/h3-4,6-7,9-12,30H,2,5,8,13-18H2,1H3,(H,25,26)
InChIKeyXGEKEPDBVCIIAT-UHFFFAOYSA-N
XLogP2.81
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.81
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

N-ethyl-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955181
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
N-ethyl-4-(oxolane-2-carbonyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301120
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737510
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184874
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736214
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide (CID 111185972) is N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is XGEKEPDBVCIIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-2-25-24(28-16-14-27(15-17-28)21-6-3-4-7-22(21)30)26-18-19-9-11-20(12-10-19)29-13-5-8-23(29)31/h3-4,6-7,9-12,30H,2,5,8,13-18H2,1H3,(H,25,26).
What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 421.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111185972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).