methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

C22H30N4O4 — CID 111133431

IUPACmethyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H30N4O4/c1-5-23-22(24-15-17-14-18(16(2)30-17)21(27)29-4)26-12-10-25(11-13-26)19-8-6-7-9-20(19)28-3/h6-9,14H,5,10-13,15H2,1-4H3,(H,23,24)
InChIKeyYBFKWNMWGCRNCY-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.67
Rot. Bonds6

About methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111133431) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111133431
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namemethyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H30N4O4/c1-5-23-22(24-15-17-14-18(16(2)30-17)21(27)29-4)26-12-10-25(11-13-26)19-8-6-7-9-20(19)28-3/h6-9,14H,5,10-13,15H2,1-4H3,(H,23,24)
InChIKeyYBFKWNMWGCRNCY-UHFFFAOYSA-N
XLogP2.67
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.67
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'}

Analyze methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133244
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111133563
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (CID 111133431) is methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is YBFKWNMWGCRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-5-23-22(24-15-17-14-18(16(2)30-17)21(27)29-4)26-12-10-25(11-13-26)19-8-6-7-9-20(19)28-3/h6-9,14H,5,10-13,15H2,1-4H3,(H,23,24).
What are the key properties of methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111133431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).