2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide

C23H32N6O2 — CID 111219773

IUPAC2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H32N6O2/c1-4-24-23(29-14-12-28(13-15-29)21-10-5-6-11-25-21)26-17-19-8-7-9-20(16-19)31-18-22(30)27(2)3/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,24,26)
InChIKeyPHRAFRBOMMEUBG-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.84
Rot. Bonds7

About 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide

2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 111219773) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID111219773
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H32N6O2/c1-4-24-23(29-14-12-28(13-15-29)21-10-5-6-11-25-21)26-17-19-8-7-9-20(16-19)31-18-22(30)27(2)3/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,24,26)
InChIKeyPHRAFRBOMMEUBG-UHFFFAOYSA-N
XLogP1.84
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111205915
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
2-[3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724971
2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111983865
2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109444378
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111744542
N-ethyl-2-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110962112
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221054
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 111219773) is 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is PHRAFRBOMMEUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-4-24-23(29-14-12-28(13-15-29)21-10-5-6-11-25-21)26-17-19-8-7-9-20(16-19)31-18-22(30)27(2)3/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,24,26).
What are the key properties of 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 424.55 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 111219773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).