4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H29IN4O2 — CID 111188918

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-3-4-7-20-18(19-2)22-10-8-21(9-11-22)13-15-5-6-16-17(12-15)24-14-23-16;/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H,19,20);1H
InChIKeyMWCGPCZAIUCSTK-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.53
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111188918) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111188918
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-3-4-7-20-18(19-2)22-10-8-21(9-11-22)13-15-5-6-16-17(12-15)24-14-23-16;/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H,19,20);1H
InChIKeyMWCGPCZAIUCSTK-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111188971
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-octylpiperazine-1-carbothioamide
CID 3192015
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-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188805
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188867
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
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189107
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-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111188918) is 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCCCN/C(=N\C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is MWCGPCZAIUCSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-3-4-7-20-18(19-2)22-10-8-21(9-11-22)13-15-5-6-16-17(12-15)24-14-23-16;/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111188918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).