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

C23H31ClN4O3 — CID 3079371

IUPACN'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride
SMILESCCOc1ccc(/C(N)=N/CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C23H30N4O3.ClH/c1-2-28-20-6-4-19(5-7-20)23(24)25-9-10-26-11-13-27(14-12-26)16-18-3-8-21-22(15-18)30-17-29-21;/h3-8,15H,2,9-14,16-17H2,1H3,(H2,24,25);1H
InChIKeyOXOPLEXDNVDLBE-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.76
Rot. Bonds8

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

N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride (PubChem CID 3079371) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride
PubChem CID3079371
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC NameN'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride
SMILESCCOc1ccc(/C(N)=N/CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C23H30N4O3.ClH/c1-2-28-20-6-4-19(5-7-20)23(24)25-9-10-26-11-13-27(14-12-26)16-18-3-8-21-22(15-18)30-17-29-21;/h3-8,15H,2,9-14,16-17H2,1H3,(H2,24,25);1H
InChIKeyOXOPLEXDNVDLBE-UHFFFAOYSA-N
XLogP2.76
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.76
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-ethoxybenzenecarboximidamide;hydrochloride?
The IUPAC name of N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride (CID 3079371) is N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride is CCOc1ccc(/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-ethoxybenzenecarboximidamide;hydrochloride?
The InChIKey is OXOPLEXDNVDLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.ClH/c1-2-28-20-6-4-19(5-7-20)23(24)25-9-10-26-11-13-27(14-12-26)16-18-3-8-21-22(15-18)30-17-29-21;/h3-8,15H,2,9-14,16-17H2,1H3,(H2,24,25);1H.
What are the key properties of N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride?
N'-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-4-ethoxybenzenecarboximidamide;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 2.76, 8 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-ethoxybenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 3079371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).