2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C23H33IN4O3 — CID 111271768

IUPAC2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-6-24-23(27(4)16-18-10-12-20(29-5)13-11-18)25-15-19-8-7-9-21(14-19)30-17-22(28)26(2)3;/h7-14H,6,15-17H2,1-5H3,(H,24,25);1H
InChIKeyUNOURLSUWUQFLZ-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.38
Rot. Bonds9

About 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111271768) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111271768
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-6-24-23(27(4)16-18-10-12-20(29-5)13-11-18)25-15-19-8-7-9-21(14-19)30-17-22(28)26(2)3;/h7-14H,6,15-17H2,1-5H3,(H,24,25);1H
InChIKeyUNOURLSUWUQFLZ-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915
2-[3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110950318
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984079
2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984924
N-[5-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111271634
2-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631
2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110939058
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111271768) is 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UNOURLSUWUQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-6-24-23(27(4)16-18-10-12-20(29-5)13-11-18)25-15-19-8-7-9-21(14-19)30-17-22(28)26(2)3;/h7-14H,6,15-17H2,1-5H3,(H,24,25);1H.
What are the key properties of 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111271768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).