4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide

C18H27ClN4O2 — CID 111493498

IUPAC4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Oc1cccc(Cl)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H27ClN4O2/c1-4-20-18(23-10-8-22(9-11-23)15(3)24)21-13-14(2)25-17-7-5-6-16(19)12-17/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21)
InChIKeySKICRMCDCJGRAE-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.24
Rot. Bonds5

About 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111493498) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID111493498
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Oc1cccc(Cl)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H27ClN4O2/c1-4-20-18(23-10-8-22(9-11-23)15(3)24)21-13-14(2)25-17-7-5-6-16(19)12-17/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21)
InChIKeySKICRMCDCJGRAE-UHFFFAOYSA-N
XLogP2.24
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.24
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

4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111493493
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111502548
4-acetyl-N'-[2-(3-chlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
CID 110962793
N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111502094
ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111516211
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679271
N'-[2-(3-chlorophenoxy)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955652
4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962823
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963414
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566581

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide (CID 111493498) is 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(C)Oc1cccc(Cl)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is SKICRMCDCJGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-4-20-18(23-10-8-22(9-11-23)15(3)24)21-13-14(2)25-17-7-5-6-16(19)12-17/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21).
What are the key properties of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 366.89 g/mol, XLogP of 2.24, 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-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111493498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).