N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide

C22H27N5O — CID 111242263

IUPACN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27N5O/c1-3-24-22(25-17-19-6-4-18(16-23)5-7-19)27-14-12-26(13-15-27)20-8-10-21(28-2)11-9-20/h4-11H,3,12-15,17H2,1-2H3,(H,24,25)
InChIKeyLNRTURFPBMMURX-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.85
Rot. Bonds5

About N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide

N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111242263) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111242263
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27N5O/c1-3-24-22(25-17-19-6-4-18(16-23)5-7-19)27-14-12-26(13-15-27)20-8-10-21(28-2)11-9-20/h4-11H,3,12-15,17H2,1-2H3,(H,24,25)
InChIKeyLNRTURFPBMMURX-UHFFFAOYSA-N
XLogP2.85
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N-ethyl-4-(4-methoxyphenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111242137
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960789
N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111242561
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243158
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111541420
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242647
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide (CID 111242263) is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is LNRTURFPBMMURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-24-22(25-17-19-6-4-18(16-23)5-7-19)27-14-12-26(13-15-27)20-8-10-21(28-2)11-9-20/h4-11H,3,12-15,17H2,1-2H3,(H,24,25).
What are the key properties of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 377.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111242263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).