4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C24H28IN5O2 — CID 111188800

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C24H27N5O2.HI/c1-25-24(27-15-20-5-2-4-19-6-3-9-26-23(19)20)29-12-10-28(11-13-29)16-18-7-8-21-22(14-18)31-17-30-21;/h2-9,14H,10-13,15-17H2,1H3,(H,25,27);1H
InChIKeyLMKCFANCLFPPRD-UHFFFAOYSA-N
MW545.43 g/mol
LogP3.47
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide

4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111188800) has the molecular formula C24H28IN5O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111188800
Molecular FormulaC24H28IN5O2
Molecular Weight545.43 g/mol
Exact Mass545.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C24H27N5O2.HI/c1-25-24(27-15-20-5-2-4-19-6-3-9-26-23(19)20)29-12-10-28(11-13-29)16-18-7-8-21-22(14-18)31-17-30-21;/h2-9,14H,10-13,15-17H2,1H3,(H,25,27);1H
InChIKeyLMKCFANCLFPPRD-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide 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

4-(1,3-benzodioxol-5-ylmethyl)-N-(isoquinolin-1-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111188795
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189051
N',3-dimethyl-N-(quinolin-8-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111144049
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
N',3-dimethyl-N-(quinolin-8-ylmethyl)piperidine-1-carboximidamide
CID 111144050
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111188803
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111188971
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189088

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111188800) is 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LMKCFANCLFPPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.HI/c1-25-24(27-15-20-5-2-4-19-6-3-9-26-23(19)20)29-12-10-28(11-13-29)16-18-7-8-21-22(14-18)31-17-30-21;/h2-9,14H,10-13,15-17H2,1H3,(H,25,27);1H.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111188800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).