4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide

C23H32N6O2 — CID 111189104

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H32N6O2/c1-4-24-23(26-15-18-7-8-25-22(14-18)27(2)3)29-11-9-28(10-12-29)16-19-5-6-20-21(13-19)31-17-30-20/h5-8,13-14H,4,9-12,15-17H2,1-3H3,(H,24,26)
InChIKeyHJOYJOVZZSDWDA-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.16
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide

4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111189104) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID111189104
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H32N6O2/c1-4-24-23(26-15-18-7-8-25-22(14-18)27(2)3)29-11-9-28(10-12-29)16-19-5-6-20-21(13-19)31-17-30-20/h5-8,13-14H,4,9-12,15-17H2,1-3H3,(H,24,26)
InChIKeyHJOYJOVZZSDWDA-UHFFFAOYSA-N
XLogP2.16
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.16
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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Related Compounds

4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188958
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189107
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133157
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111188849
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739593
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745428
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727713
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide
CID 110962751

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide (CID 111189104) is 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is HJOYJOVZZSDWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-4-24-23(26-15-18-7-8-25-22(14-18)27(2)3)29-11-9-28(10-12-29)16-19-5-6-20-21(13-19)31-17-30-20/h5-8,13-14H,4,9-12,15-17H2,1-3H3,(H,24,26).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide?
4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 424.55 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111189104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).