4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C18H28ClIN4O2 — CID 111493493

IUPAC4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H27ClN4O2.HI/c1-4-20-18(23-11-9-22(10-12-23)15(3)24)21-13-14(2)25-17-8-6-5-7-16(17)19;/h5-8,14H,4,9-13H2,1-3H3,(H,20,21);1H
InChIKeyLAWGXSCTOGWRKZ-UHFFFAOYSA-N
MW494.81 g/mol
LogP2.85
Rot. Bonds5

About 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111493493) has the molecular formula C18H28ClIN4O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111493493
Molecular FormulaC18H28ClIN4O2
Molecular Weight494.81 g/mol
Exact Mass494.09
IUPAC Name4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H27ClN4O2.HI/c1-4-20-18(23-11-9-22(10-12-23)15(3)24)21-13-14(2)25-17-8-6-5-7-16(17)19;/h5-8,14H,4,9-13H2,1-3H3,(H,20,21);1H
InChIKeyLAWGXSCTOGWRKZ-UHFFFAOYSA-N
XLogP2.85
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 52.85
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-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
CID 111493498
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111503471
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963414
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111503076
4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963910
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111503577
2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111503653
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111503341
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111502548

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 111493493) is 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1Cl)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LAWGXSCTOGWRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2.HI/c1-4-20-18(23-11-9-22(10-12-23)15(3)24)21-13-14(2)25-17-8-6-5-7-16(17)19;/h5-8,14H,4,9-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.81 g/mol, XLogP of 2.85, 5 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-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111493493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).