N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide

C16H25N5O3 — CID 134088793

IUPACN'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
SMILESNCC/N=C(/Nc1ccc2c(c1)OCO2)N1CCN(CCO)CC1
InChIInChI=1S/C16H25N5O3/c17-3-4-18-16(21-7-5-20(6-8-21)9-10-22)19-13-1-2-14-15(11-13)24-12-23-14/h1-2,11,22H,3-10,12,17H2,(H,18,19)
InChIKeyAZRGDYPGCFUHCG-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.25
Rot. Bonds5

About N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide

N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide (PubChem CID 134088793) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
PubChem CID134088793
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC NameN'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
SMILESNCC/N=C(/Nc1ccc2c(c1)OCO2)N1CCN(CCO)CC1
InChIInChI=1S/C16H25N5O3/c17-3-4-18-16(21-7-5-20(6-8-21)9-10-22)19-13-1-2-14-15(11-13)24-12-23-14/h1-2,11,22H,3-10,12,17H2,(H,18,19)
InChIKeyAZRGDYPGCFUHCG-UHFFFAOYSA-N
XLogP-0.25
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide
CID 134111567
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)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 5175978
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 134108651
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134091967
N-(1,3-benzodioxol-5-yl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109293
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide (CID 134088793) is N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide is NCC/N=C(/Nc1ccc2c(c1)OCO2)N1CCN(CCO)CC1.
What is the InChIKey of N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The InChIKey is AZRGDYPGCFUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c17-3-4-18-16(21-7-5-20(6-8-21)9-10-22)19-13-1-2-14-15(11-13)24-12-23-14/h1-2,11,22H,3-10,12,17H2,(H,18,19).
What are the key properties of N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide has a molecular weight of 335.41 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 134088793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).