2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

C22H28N4O3 — CID 111982709

IUPAC2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1cccc(OCC(N)=O)c1)NCC
InChIInChI=1S/C22H28N4O3/c1-3-12-28-20-11-6-5-9-18(20)15-26-22(24-4-2)25-14-17-8-7-10-19(13-17)29-16-21(23)27/h3,5-11,13H,1,4,12,14-16H2,2H3,(H2,23,27)(H2,24,25,26)
InChIKeyMNXIPRUFOCEJRL-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.37
Rot. Bonds11

About 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111982709) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111982709
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1cccc(OCC(N)=O)c1)NCC
InChIInChI=1S/C22H28N4O3/c1-3-12-28-20-11-6-5-9-18(20)15-26-22(24-4-2)25-14-17-8-7-10-19(13-17)29-16-21(23)27/h3,5-11,13H,1,4,12,14-16H2,2H3,(H2,23,27)(H2,24,25,26)
InChIKeyMNXIPRUFOCEJRL-UHFFFAOYSA-N
XLogP2.37
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763120
2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111989198
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111555919
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111556363
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998917
2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111990086
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111982709) is 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is C=CCOc1ccccc1CN/C(=N/Cc1cccc(OCC(N)=O)c1)NCC.
What is the InChIKey of 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is MNXIPRUFOCEJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-12-28-20-11-6-5-9-18(20)15-26-22(24-4-2)25-14-17-8-7-10-19(13-17)29-16-21(23)27/h3,5-11,13H,1,4,12,14-16H2,2H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111982709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).