N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C20H28N4O4 — CID 119131964

IUPACN'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc2c1OCO2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H28N4O4/c1-2-21-20(22-13-15-5-3-6-16-18(15)28-14-27-16)24-10-8-23(9-11-24)19(25)17-7-4-12-26-17/h3,5-6,17H,2,4,7-14H2,1H3,(H,21,22)
InChIKeyXVQKTJNCNMBBLS-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.20
Rot. Bonds4

About N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 119131964) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID119131964
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc2c1OCO2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H28N4O4/c1-2-21-20(22-13-15-5-3-6-16-18(15)28-14-27-16)24-10-8-23(9-11-24)19(25)17-7-4-12-26-17/h3,5-6,17H,2,4,7-14H2,1H3,(H,21,22)
InChIKeyXVQKTJNCNMBBLS-UHFFFAOYSA-N
XLogP1.20
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131940
N-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301866
N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302064
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301837
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302633
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301716
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302262

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 119131964) is N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc2c1OCO2)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is XVQKTJNCNMBBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-2-21-20(22-13-15-5-3-6-16-18(15)28-14-27-16)24-10-8-23(9-11-24)19(25)17-7-4-12-26-17/h3,5-6,17H,2,4,7-14H2,1H3,(H,21,22).
What are the key properties of N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 388.47 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119131964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).