4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H29IN4O3 — CID 111188976

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C22H28N4O3.HI/c1-23-22(24-14-17-3-6-19(27-2)7-4-17)26-11-9-25(10-12-26)15-18-5-8-20-21(13-18)29-16-28-20;/h3-8,13H,9-12,14-16H2,1-2H3,(H,23,24);1H
InChIKeyUFVCVTVTWYWTBM-UHFFFAOYSA-N
MW524.40 g/mol
LogP2.94
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111188976) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111188976
Molecular FormulaC22H29IN4O3
Molecular Weight524.40 g/mol
Exact Mass524.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C22H28N4O3.HI/c1-23-22(24-14-17-3-6-19(27-2)7-4-17)26-11-9-25(10-12-26)15-18-5-8-20-21(13-18)29-16-28-20;/h3-8,13H,9-12,14-16H2,1-2H3,(H,23,24);1H
InChIKeyUFVCVTVTWYWTBM-UHFFFAOYSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.94
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'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
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
4-(1,3-benzodioxol-5-ylmethyl)-N-(isoquinolin-1-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111188795
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111188800
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
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'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188982
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269750
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189088
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111188983

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111188976) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is UFVCVTVTWYWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c1-23-22(24-14-17-3-6-19(27-2)7-4-17)26-11-9-25(10-12-26)15-18-5-8-20-21(13-18)29-16-28-20;/h3-8,13H,9-12,14-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 2.94, 5 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-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111188976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).