4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide

C21H35N5O — CID 110963417

IUPAC4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H35N5O/c1-6-18-8-10-19(11-9-18)20(24(4)5)16-23-21(22-7-2)26-14-12-25(13-15-26)17(3)27/h8-11,20H,6-7,12-16H2,1-5H3,(H,22,23)
InChIKeyLAAKQOCLKVATQM-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.98
Rot. Bonds6

About 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963417) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID110963417
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H35N5O/c1-6-18-8-10-19(11-9-18)20(24(4)5)16-23-21(22-7-2)26-14-12-25(13-15-26)17(3)27/h8-11,20H,6-7,12-16H2,1-5H3,(H,22,23)
InChIKeyLAAKQOCLKVATQM-UHFFFAOYSA-N
XLogP1.98
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.98
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

methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254807
N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727271
N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111979868
4-acetyl-N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962529
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963414
methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253466
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205674
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205673
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252647
ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164639

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide (CID 110963417) is 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is LAAKQOCLKVATQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-6-18-8-10-19(11-9-18)20(24(4)5)16-23-21(22-7-2)26-14-12-25(13-15-26)17(3)27/h8-11,20H,6-7,12-16H2,1-5H3,(H,22,23).
What are the key properties of 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 373.55 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).