4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide

C24H34N4O4 — CID 111303507

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C24H34N4O4/c1-5-25-24(26-16-18-7-6-8-22(32-4)23(18)29)28-13-11-27(12-14-28)17-19-15-20(30-2)9-10-21(19)31-3/h6-10,15,29H,5,11-14,16-17H2,1-4H3,(H,25,26)
InChIKeyPGPYZWPCFGMGCK-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.70
Rot. Bonds8

About 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111303507) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111303507
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C24H34N4O4/c1-5-25-24(26-16-18-7-6-8-22(32-4)23(18)29)28-13-11-27(12-14-28)17-19-15-20(30-2)9-10-21(19)31-3/h6-10,15,29H,5,11-14,16-17H2,1-4H3,(H,25,26)
InChIKeyPGPYZWPCFGMGCK-UHFFFAOYSA-N
XLogP2.70
TPSA78.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243158
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111303014
4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111303108
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-(5-methoxypentyl)piperazine-1-carboximidamide;hydroiodide
CID 111303478
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185014
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111303176
N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111303140
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
CID 111303001
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide (CID 111303507) is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(OC)c1O)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is PGPYZWPCFGMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-5-25-24(26-16-18-7-6-8-22(32-4)23(18)29)28-13-11-27(12-14-28)17-19-15-20(30-2)9-10-21(19)31-3/h6-10,15,29H,5,11-14,16-17H2,1-4H3,(H,25,26).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide?
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 442.56 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111303507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).