N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide

C21H31IN6O2 — CID 111367716

IUPACN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(CC(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-2-23-21(24-16-19-5-3-18(15-22)4-6-19)27-9-7-25(8-10-27)17-20(28)26-11-13-29-14-12-26;/h3-6H,2,7-14,16-17H2,1H3,(H,23,24);1H
InChIKeyGKZNMFQEISUNMP-UHFFFAOYSA-N
MW526.42 g/mol
LogP1.12
Rot. Bonds5

About N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide

N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367716) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111367716
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(CC(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-2-23-21(24-16-19-5-3-18(15-22)4-6-19)27-9-7-25(8-10-27)17-20(28)26-11-13-29-14-12-26;/h3-6H,2,7-14,16-17H2,1H3,(H,23,24);1H
InChIKeyGKZNMFQEISUNMP-UHFFFAOYSA-N
XLogP1.12
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111346494
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111367709
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367697
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367721
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[2-(2,4,6-trimethylphenyl)ethyl]piperazine-1-carboximidamide
CID 111367631
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide (CID 111367716) is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(CC(=O)N2CCOCC2)CC1.I.
What is the InChIKey of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GKZNMFQEISUNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-2-23-21(24-16-19-5-3-18(15-22)4-6-19)27-9-7-25(8-10-27)17-20(28)26-11-13-29-14-12-26;/h3-6H,2,7-14,16-17H2,1H3,(H,23,24);1H.
What are the key properties of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).