N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride

C24H33ClN4O3 — CID 3079374

IUPACN'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride
SMILESCCCOc1ccc(/C(N)=N/CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C24H32N4O3.ClH/c1-2-15-29-21-6-4-20(5-7-21)24(25)26-9-10-27-11-13-28(14-12-27)17-19-3-8-22-23(16-19)31-18-30-22;/h3-8,16H,2,9-15,17-18H2,1H3,(H2,25,26);1H
InChIKeyGXLREKQHDUHETG-UHFFFAOYSA-N
MW461.01 g/mol
LogP3.15
Rot. Bonds9

About N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride

N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride (PubChem CID 3079374) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride
PubChem CID3079374
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC NameN'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride
SMILESCCCOc1ccc(/C(N)=N/CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C24H32N4O3.ClH/c1-2-15-29-21-6-4-20(5-7-21)24(25)26-9-10-27-11-13-28(14-12-27)17-19-3-8-22-23(16-19)31-18-30-22;/h3-8,16H,2,9-15,17-18H2,1H3,(H2,25,26);1H
InChIKeyGXLREKQHDUHETG-UHFFFAOYSA-N
XLogP3.15
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride?
The IUPAC name of N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride (CID 3079374) is N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride is CCCOc1ccc(/C(N)=N/CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.Cl.
What is the InChIKey of N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride?
The InChIKey is GXLREKQHDUHETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.ClH/c1-2-15-29-21-6-4-20(5-7-21)24(25)26-9-10-27-11-13-28(14-12-27)17-19-3-8-22-23(16-19)31-18-30-22;/h3-8,16H,2,9-15,17-18H2,1H3,(H2,25,26);1H.
What are the key properties of N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride?
N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride has a molecular weight of 461.01 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-propoxybenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 3079374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).