2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C22H31IN4O3 — CID 111410584

IUPAC2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-3-23-22(25-15-16-29-20-11-9-19(28-2)10-12-20)26-17-21(27)24-14-13-18-7-5-4-6-8-18;/h4-12H,3,13-17H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeySLRFFYFOKLYXLR-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.61
Rot. Bonds11

About 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111410584) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111410584
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-3-23-22(25-15-16-29-20-11-9-19(28-2)10-12-20)26-17-21(27)24-14-13-18-7-5-4-6-8-18;/h4-12H,3,13-17H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeySLRFFYFOKLYXLR-UHFFFAOYSA-N
XLogP2.61
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111006182
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111239439
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111693912
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111183486
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111373338

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111410584) is 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is SLRFFYFOKLYXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-3-23-22(25-15-16-29-20-11-9-19(28-2)10-12-20)26-17-21(27)24-14-13-18-7-5-4-6-8-18;/h4-12H,3,13-17H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111410584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).