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

C22H26IN5O2 — CID 111189029

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C22H25N5O2.HI/c1-24-22(25-14-18-4-2-17(13-23)3-5-18)27-10-8-26(9-11-27)15-19-6-7-20-21(12-19)29-16-28-20;/h2-7,12H,8-11,14-16H2,1H3,(H,24,25);1H
InChIKeySNQUVFLRPXGJFV-UHFFFAOYSA-N
MW519.39 g/mol
LogP2.80
Rot. Bonds4

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

4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111189029) has the molecular formula C22H26IN5O2 and a molecular weight of 519.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111189029
Molecular FormulaC22H26IN5O2
Molecular Weight519.39 g/mol
Exact Mass519.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C22H25N5O2.HI/c1-24-22(25-14-18-4-2-17(13-23)3-5-18)27-10-8-26(9-11-27)15-19-6-7-20-21(12-19)29-16-28-20;/h2-7,12H,8-11,14-16H2,1H3,(H,24,25);1H
InChIKeySNQUVFLRPXGJFV-UHFFFAOYSA-N
XLogP2.80
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 52.80
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

4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
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-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111361029
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'-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
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
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188867
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149253

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111189029) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is SNQUVFLRPXGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.HI/c1-24-22(25-14-18-4-2-17(13-23)3-5-18)27-10-8-26(9-11-27)15-19-6-7-20-21(12-19)29-16-28-20;/h2-7,12H,8-11,14-16H2,1H3,(H,24,25);1H.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.39 g/mol, XLogP of 2.80, 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-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111189029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).