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

C15H23IN4O2 — CID 111188900

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCC/N=C(\N)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C15H22N4O2.HI/c1-2-17-15(16)19-7-5-18(6-8-19)10-12-3-4-13-14(9-12)21-11-20-13;/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17);1H
InChIKeyKMOSBWCMRZWLPX-UHFFFAOYSA-N
MW418.28 g/mol
LogP1.49
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111188900) has the molecular formula C15H23IN4O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111188900
Molecular FormulaC15H23IN4O2
Molecular Weight418.28 g/mol
Exact Mass418.09
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCC/N=C(\N)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C15H22N4O2.HI/c1-2-17-15(16)19-7-5-18(6-8-19)10-12-3-4-13-14(9-12)21-11-20-13;/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17);1H
InChIKeyKMOSBWCMRZWLPX-UHFFFAOYSA-N
XLogP1.49
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 51.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189107
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide (CID 111188900) is 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide is CC/N=C(\N)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KMOSBWCMRZWLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.HI/c1-2-17-15(16)19-7-5-18(6-8-19)10-12-3-4-13-14(9-12)21-11-20-13;/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17);1H.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide?
4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 418.28 g/mol, XLogP of 1.49, 3 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'-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111188900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).