4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide

C19H28N4O3 — CID 110962751

IUPAC4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28N4O3/c1-3-20-19(23-9-7-22(8-10-23)15(2)24)21-14-16-5-6-17-18(13-16)26-12-4-11-25-17/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,20,21)
InChIKeyMWDVWZWMLWARDU-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.48
Rot. Bonds3

About 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide (PubChem CID 110962751) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide
PubChem CID110962751
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28N4O3/c1-3-20-19(23-9-7-22(8-10-23)15(2)24)21-14-16-5-6-17-18(13-16)26-12-4-11-25-17/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,20,21)
InChIKeyMWDVWZWMLWARDU-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163997
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434795
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448666
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 110963711
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide (CID 110962751) is 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
The InChIKey is MWDVWZWMLWARDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-20-19(23-9-7-22(8-10-23)15(2)24)21-14-16-5-6-17-18(13-16)26-12-4-11-25-17/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,20,21).
What are the key properties of 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide has a molecular weight of 360.46 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110962751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).