acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide

C22H26N4O5 — CID 162319671

IUPACacetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C20H22N4O3.C2H4O2/c21-19(22)15-6-8-16(9-7-15)20(26)24-12-10-23(11-13-24)18(25)14-27-17-4-2-1-3-5-17;1-2(3)4/h1-9H,10-14H2,(H3,21,22);1H3,(H,3,4)
InChIKeyVNBRZBUVVVSBTL-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.42
Rot. Bonds5

About acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide

acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 162319671) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
PubChem CID162319671
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nameacetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C20H22N4O3.C2H4O2/c21-19(22)15-6-8-16(9-7-15)20(26)24-12-10-23(11-13-24)18(25)14-27-17-4-2-1-3-5-17;1-2(3)4/h1-9H,10-14H2,(H3,21,22);1H3,(H,3,4)
InChIKeyVNBRZBUVVVSBTL-UHFFFAOYSA-N
XLogP1.42
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide (CID 162319671) is acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1.
What is the InChIKey of acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is VNBRZBUVVVSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.C2H4O2/c21-19(22)15-6-8-16(9-7-15)20(26)24-12-10-23(11-13-24)18(25)14-27-17-4-2-1-3-5-17;1-2(3)4/h1-9H,10-14H2,(H3,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide?
acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 426.47 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 162319671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).