2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide

C22H29N5O3 — CID 111983865

IUPAC2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H29N5O3/c1-2-24-22(25-15-17-6-5-7-18(14-17)30-16-21(23)29)27-12-10-26(11-13-27)19-8-3-4-9-20(19)28/h3-9,14,28H,2,10-13,15-16H2,1H3,(H2,23,29)(H,24,25)
InChIKeyVUDJPRWMTIULBG-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.54
Rot. Bonds7

About 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111983865) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111983865
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H29N5O3/c1-2-24-22(25-15-17-6-5-7-18(14-17)30-16-21(23)29)27-12-10-26(11-13-27)19-8-3-4-9-20(19)28/h3-9,14,28H,2,10-13,15-16H2,1H3,(H2,23,29)(H,24,25)
InChIKeyVUDJPRWMTIULBG-UHFFFAOYSA-N
XLogP1.54
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983734
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111984772
N-ethyl-2-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110962112
2-[3-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111995709
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184874
2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111219773
2-[3-[[[[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111997329
2-[3-[[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111984063
2-(dimethylamino)-N-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111185744
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111205915
N-ethyl-4-(2-hydroxyphenyl)-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184592

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide (CID 111983865) is 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is VUDJPRWMTIULBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-24-22(25-15-17-6-5-7-18(14-17)30-16-21(23)29)27-12-10-26(11-13-27)19-8-3-4-9-20(19)28/h3-9,14,28H,2,10-13,15-16H2,1H3,(H2,23,29)(H,24,25).
What are the key properties of 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 411.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111983865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).