N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide

C26H35N5O2 — CID 111218411

IUPACN-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H35N5O2/c1-4-27-26(28-20-23-12-13-25(33-3)24(19-23)29-21(2)32)31-17-15-30(16-18-31)14-8-11-22-9-6-5-7-10-22/h5-13,19H,4,14-18,20H2,1-3H3,(H,27,28)(H,29,32)/b11-8+
InChIKeyULWFHTKJHCQMJL-DHZHZOJOSA-N
MW449.60 g/mol
LogP3.45
Rot. Bonds8

About N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 111218411) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID111218411
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H35N5O2/c1-4-27-26(28-20-23-12-13-25(33-3)24(19-23)29-21(2)32)31-17-15-30(16-18-31)14-8-11-22-9-6-5-7-10-22/h5-13,19H,4,14-18,20H2,1-3H3,(H,27,28)(H,29,32)/b11-8+
InChIKeyULWFHTKJHCQMJL-DHZHZOJOSA-N
XLogP3.45
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.45
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

N-[5-[[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110960104
N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110956087
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218
2-(3,4-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 6025296
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide (CID 111218411) is N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is ULWFHTKJHCQMJL-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-4-27-26(28-20-23-12-13-25(33-3)24(19-23)29-21(2)32)31-17-15-30(16-18-31)14-8-11-22-9-6-5-7-10-22/h5-13,19H,4,14-18,20H2,1-3H3,(H,27,28)(H,29,32)/b11-8+.
What are the key properties of N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 111218411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).