2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C21H29IN4O2 — CID 110948233

IUPAC2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-22-21(25-16(2)18-8-6-5-7-9-18)24-15-20(26)23-14-17-10-12-19(27-3)13-11-17;/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyLDQYERAFYRXHSV-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.25
Rot. Bonds8

About 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 110948233) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID110948233
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-22-21(25-16(2)18-8-6-5-7-9-18)24-15-20(26)23-14-17-10-12-19(27-3)13-11-17;/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyLDQYERAFYRXHSV-UHFFFAOYSA-N
XLogP3.25
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
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

2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111236908
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
N-[2-[[ethylamino-(1-phenylethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 110948132
2-[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111948030
2-[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111660115
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
N-cyclopropyl-2-[[ethylamino-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110949777
2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035540
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111894492
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111362865
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 110948233) is 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is LDQYERAFYRXHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-22-21(25-16(2)18-8-6-5-7-9-18)24-15-20(26)23-14-17-10-12-19(27-3)13-11-17;/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(1-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 110948233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).