2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C21H29IN4O3 — CID 111985306

IUPAC2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-22-21(23-12-11-16-6-5-15(2)19(13-16)28-3)24-14-20(27)25-17-7-9-18(26)10-8-17;/h5-10,13,26H,4,11-12,14H2,1-3H3,(H,25,27)(H2,22,23,24);1H
InChIKeyCEDJMCKXNZHJTA-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.06
Rot. Bonds8

About 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111985306) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
PubChem CID111985306
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-22-21(23-12-11-16-6-5-15(2)19(13-16)28-3)24-14-20(27)25-17-7-9-18(26)10-8-17;/h5-10,13,26H,4,11-12,14H2,1-3H3,(H,25,27)(H2,22,23,24);1H
InChIKeyCEDJMCKXNZHJTA-UHFFFAOYSA-N
XLogP3.06
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111588580
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111246151
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589725
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111214620
methyl 5-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111589385
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589726
2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111224592
2-[[ethylamino-(2-phenylmethoxyethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111989258
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111588798

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111985306) is 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The InChIKey is CEDJMCKXNZHJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-4-22-21(23-12-11-16-6-5-15(2)19(13-16)28-3)24-14-20(27)25-17-7-9-18(26)10-8-17;/h5-10,13,26H,4,11-12,14H2,1-3H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111985306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).