4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide

C19H28Cl2N4O — CID 110963119

IUPAC4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)c(Cl)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28Cl2N4O/c1-5-22-18(25-10-8-24(9-11-25)14(2)26)23-13-19(3,4)15-6-7-16(20)17(21)12-15/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,23)
InChIKeyPVUJQLPNGPMRIQ-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.40
Rot. Bonds4

About 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963119) has the molecular formula C19H28Cl2N4O and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID110963119
Molecular FormulaC19H28Cl2N4O
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Name4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)c(Cl)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28Cl2N4O/c1-5-22-18(25-10-8-24(9-11-25)14(2)26)23-13-19(3,4)15-6-7-16(20)17(21)12-15/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,23)
InChIKeyPVUJQLPNGPMRIQ-UHFFFAOYSA-N
XLogP3.40
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-chlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
CID 110962793
4-acetyl-N-ethyl-N'-[2-(4-methoxyphenyl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963025
4-acetyl-N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
CID 110963403
4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962823
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253692
4-acetyl-N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962714
4-acetyl-N'-[2-(4-chlorophenyl)sulfanylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963603
4-acetyl-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963669
4-acetyl-N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962873
4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111547008
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 110963225

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide (CID 110963119) is 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(C)(C)c1ccc(Cl)c(Cl)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is PVUJQLPNGPMRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O/c1-5-22-18(25-10-8-24(9-11-25)14(2)26)23-13-19(3,4)15-6-7-16(20)17(21)12-15/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,23).
What are the key properties of 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 399.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).