N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide

C26H35N5O2 — CID 111218567

IUPACN-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C26H35N5O2/c1-3-28-25(32)21-33-24-13-7-11-23(19-24)20-29-26(27-2)31-17-15-30(16-18-31)14-8-12-22-9-5-4-6-10-22/h4-13,19H,3,14-18,20-21H2,1-2H3,(H,27,29)(H,28,32)/b12-8+
InChIKeyTVWXCAOJKFLFDT-XYOKQWHBSA-N
MW449.60 g/mol
LogP2.61
Rot. Bonds9

About N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide

N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111218567) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111218567
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C26H35N5O2/c1-3-28-25(32)21-33-24-13-7-11-23(19-24)20-29-26(27-2)31-17-15-30(16-18-31)14-8-12-22-9-5-4-6-10-22/h4-13,19H,3,14-18,20-21H2,1-2H3,(H,27,29)(H,28,32)/b12-8+
InChIKeyTVWXCAOJKFLFDT-XYOKQWHBSA-N
XLogP2.61
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111218764
2-(3-ethoxyphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 112977748
N-[2-(3-ethylphenoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 112971880
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
N,N-dimethyl-4-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111218626
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218359
N-[(3-methylphenyl)methyl]-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108945570
2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109415355
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218572
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide (CID 111218567) is N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide is CCNC(=O)COc1cccc(CN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is TVWXCAOJKFLFDT-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-3-28-25(32)21-33-24-13-7-11-23(19-24)20-29-26(27-2)31-17-15-30(16-18-31)14-8-12-22-9-5-4-6-10-22/h4-13,19H,3,14-18,20-21H2,1-2H3,(H,27,29)(H,28,32)/b12-8+.
What are the key properties of N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide?
N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 449.60 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111218567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).