N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide

C21H26N4O2 — CID 110961873

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2/c1-22-21(23-10-9-17-7-8-19-20(15-17)27-16-26-19)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,22,23)
InChIKeyWDFIELLZZQPAJT-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.36
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (PubChem CID 110961873) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
PubChem CID110961873
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2/c1-22-21(23-10-9-17-7-8-19-20(15-17)27-16-26-19)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,22,23)
InChIKeyWDFIELLZZQPAJT-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.36
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'}

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Related Compounds

ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376638
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenylpiperazine-1-carboximidamide
CID 110961665
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145905
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111188983
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302292
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188982
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (CID 110961873) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is C/N=C(\NCCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The InChIKey is WDFIELLZZQPAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-22-21(23-10-9-17-7-8-19-20(15-17)27-16-26-19)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,22,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110961873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).