2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide

C23H32N4O3 — CID 111246151

IUPAC2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H32N4O3/c1-4-24-23(26-17-22(28)27-19-10-8-7-9-11-19)25-15-14-18-12-13-20(29-5-2)21(16-18)30-6-3/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyRTSZQWVJBBBNJS-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.22
Rot. Bonds11

About 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide

2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide (PubChem CID 111246151) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
PubChem CID111246151
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H32N4O3/c1-4-24-23(26-17-22(28)27-19-10-8-7-9-11-19)25-15-14-18-12-13-20(29-5-2)21(16-18)30-6-3/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyRTSZQWVJBBBNJS-UHFFFAOYSA-N
XLogP3.22
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111246377
2-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111358334
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541467
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111985306
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111362406
N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111245923
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide?
The IUPAC name of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide (CID 111246151) is 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide is CCN/C(=N\CC(=O)Nc1ccccc1)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide?
The InChIKey is RTSZQWVJBBBNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-24-23(26-17-22(28)27-19-10-8-7-9-11-19)25-15-14-18-12-13-20(29-5-2)21(16-18)30-6-3/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide?
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide has a molecular weight of 412.53 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide is sourced from PubChem (CID 111246151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).