4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide

C17H23N5O — CID 110962407

IUPAC4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H23N5O/c1-3-19-17(22-9-7-21(8-10-22)14(2)23)20-13-16-6-4-5-15(11-16)12-18/h4-6,11H,3,7-10,13H2,1-2H3,(H,19,20)
InChIKeyFEHFVIWGKAHZME-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.19
Rot. Bonds3

About 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110962407) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID110962407
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H23N5O/c1-3-19-17(22-9-7-21(8-10-22)14(2)23)20-13-16-6-4-5-15(11-16)12-18/h4-6,11H,3,7-10,13H2,1-2H3,(H,19,20)
InChIKeyFEHFVIWGKAHZME-UHFFFAOYSA-N
XLogP1.19
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.19
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

N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739599
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110964093
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 110963664
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110963706
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide (CID 110962407) is 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(C#N)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is FEHFVIWGKAHZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-19-17(22-9-7-21(8-10-22)14(2)23)20-13-16-6-4-5-15(11-16)12-18/h4-6,11H,3,7-10,13H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 313.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110962407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).