N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide

C17H27N5O2S — CID 134111567

IUPACN'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide
SMILESCN1CCN(/C(=N\CCSCCN)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H27N5O2S/c1-21-6-8-22(9-7-21)17(19-5-11-25-10-4-18)20-14-2-3-15-16(12-14)24-13-23-15/h2-3,12H,4-11,13,18H2,1H3,(H,19,20)
InChIKeyRKJCGWPIISDFAV-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.12
Rot. Bonds6

About N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide

N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide (PubChem CID 134111567) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide
PubChem CID134111567
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC NameN'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide
SMILESCN1CCN(/C(=N\CCSCCN)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H27N5O2S/c1-21-6-8-22(9-7-21)17(19-5-11-25-10-4-18)20-14-2-3-15-16(12-14)24-13-23-15/h2-3,12H,4-11,13,18H2,1H3,(H,19,20)
InChIKeyRKJCGWPIISDFAV-UHFFFAOYSA-N
XLogP1.12
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134088793
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134099407
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 134108651
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
CID 134108641
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104512
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
1-(1,3-benzodioxol-5-yl)-2-methylguanidine
CID 62379596
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
2-(4-acetylpiperazin-1-yl)-N-(1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 108508457

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide (CID 134111567) is N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide is CN1CCN(/C(=N\CCSCCN)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide?
The InChIKey is RKJCGWPIISDFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-21-6-8-22(9-7-21)17(19-5-11-25-10-4-18)20-14-2-3-15-16(12-14)24-13-23-15/h2-3,12H,4-11,13,18H2,1H3,(H,19,20).
What are the key properties of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide?
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide has a molecular weight of 365.50 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 134111567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).