2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C22H31IN4O2 — CID 111665507

IUPAC2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-17-9-8-12-19(15-17)26-21(28)16-25-22(23-4-2)24-14-13-20(27)18-10-6-5-7-11-18;/h5-12,15,20,27H,3-4,13-14,16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
InChIKeyJOQYOXCHJAZUNO-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.48
Rot. Bonds9

About 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 111665507) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
PubChem CID111665507
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-17-9-8-12-19(15-17)26-21(28)16-25-22(23-4-2)24-14-13-20(27)18-10-6-5-7-11-18;/h5-12,15,20,27H,3-4,13-14,16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
InChIKeyJOQYOXCHJAZUNO-UHFFFAOYSA-N
XLogP3.48
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111665429
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111665303
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111344294
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111895698
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110977936
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109495672
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110965772
2-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111354256
2-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111358334
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110972239
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 111665507) is 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The InChIKey is JOQYOXCHJAZUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-3-17-9-8-12-19(15-17)26-21(28)16-25-22(23-4-2)24-14-13-20(27)18-10-6-5-7-11-18;/h5-12,15,20,27H,3-4,13-14,16H2,1-2H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111665507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).