methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate

C18H23N3O2S — CID 111162442

IUPACmethyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCCc1cccs1
InChIInChI=1S/C18H23N3O2S/c1-3-19-18(20-11-10-16-5-4-12-24-16)21-13-14-6-8-15(9-7-14)17(22)23-2/h4-9,12H,3,10-11,13H2,1-2H3,(H2,19,20,21)
InChIKeyJNOVQQJXCIBFCT-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate

methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate (PubChem CID 111162442) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
PubChem CID111162442
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCCc1cccs1
InChIInChI=1S/C18H23N3O2S/c1-3-19-18(20-11-10-16-5-4-12-24-16)21-13-14-6-8-15(9-7-14)17(22)23-2/h4-9,12H,3,10-11,13H2,1-2H3,(H2,19,20,21)
InChIKeyJNOVQQJXCIBFCT-UHFFFAOYSA-N
XLogP2.83
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111860552
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
1-ethyl-2-[(4-sulfamoylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349918
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349576
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111351075
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111351496
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349604
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate (CID 111162442) is methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate is CCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCCc1cccs1.
What is the InChIKey of methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate?
The InChIKey is JNOVQQJXCIBFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-19-18(20-11-10-16-5-4-12-24-16)21-13-14-6-8-15(9-7-14)17(22)23-2/h4-9,12H,3,10-11,13H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate?
methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate has a molecular weight of 345.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111162442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).