4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C21H35ClIN5O — CID 110963414

IUPAC4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1Cl)N(CC)CC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-5-23-21(27-14-12-26(13-15-27)17(4)28)24-16-20(25(6-2)7-3)18-10-8-9-11-19(18)22;/h8-11,20H,5-7,12-16H2,1-4H3,(H,23,24);1H
InChIKeyVFNZUIAAMQJPAL-UHFFFAOYSA-N
MW535.90 g/mol
LogP3.47
Rot. Bonds7

About 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110963414) has the molecular formula C21H35ClIN5O and a molecular weight of 535.90 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110963414
Molecular FormulaC21H35ClIN5O
Molecular Weight535.90 g/mol
Exact Mass535.16
IUPAC Name4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1Cl)N(CC)CC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-5-23-21(27-14-12-26(13-15-27)17(4)28)24-16-20(25(6-2)7-3)18-10-8-9-11-19(18)22;/h8-11,20H,5-7,12-16H2,1-4H3,(H,23,24);1H
InChIKeyVFNZUIAAMQJPAL-UHFFFAOYSA-N
XLogP3.47
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111493493
4-acetyl-N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962529
4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963417
3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111323980
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103
4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
CID 111493498
4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963910
2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine
CID 111029196
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(diethylamino)-N-ethylpyrrolidine-1-carboximidamide
CID 111990371
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111979740

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110963414) is 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccccc1Cl)N(CC)CC)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VFNZUIAAMQJPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O.HI/c1-5-23-21(27-14-12-26(13-15-27)17(4)28)24-16-20(25(6-2)7-3)18-10-8-9-11-19(18)22;/h8-11,20H,5-7,12-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).