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

C19H26N4O4 — CID 119131940

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cccc2c1OCO2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H26N4O4/c1-20-19(21-12-14-4-2-5-15-17(14)27-13-26-15)23-9-7-22(8-10-23)18(24)16-6-3-11-25-16/h2,4-5,16H,3,6-13H2,1H3,(H,20,21)
InChIKeyJRQJRMKKNPWMKF-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.81
Rot. Bonds3

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

N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 119131940) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID119131940
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cccc2c1OCO2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H26N4O4/c1-20-19(21-12-14-4-2-5-15-17(14)27-13-26-15)23-9-7-22(8-10-23)18(24)16-6-3-11-25-16/h2,4-5,16H,3,6-13H2,1H3,(H,20,21)
InChIKeyJRQJRMKKNPWMKF-UHFFFAOYSA-N
XLogP0.81
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.81
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'}

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

N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131964
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302312
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302397
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300426
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302292
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 119131940) is N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(/NCc1cccc2c1OCO2)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is JRQJRMKKNPWMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-20-19(21-12-14-4-2-5-15-17(14)27-13-26-15)23-9-7-22(8-10-23)18(24)16-6-3-11-25-16/h2,4-5,16H,3,6-13H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 374.44 g/mol, XLogP of 0.81, 3 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'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119131940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).