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

C17H22N4OS — CID 111349236

IUPAC4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCc1cccs1
InChIInChI=1S/C17H22N4OS/c1-2-19-17(20-10-9-15-4-3-11-23-15)21-12-13-5-7-14(8-6-13)16(18)22/h3-8,11H,2,9-10,12H2,1H3,(H2,18,22)(H2,19,20,21)
InChIKeyABEUCMLPSMAHMM-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.14
Rot. Bonds7

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

4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111349236) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
PubChem CID111349236
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCc1cccs1
InChIInChI=1S/C17H22N4OS/c1-2-19-17(20-10-9-15-4-3-11-23-15)21-12-13-5-7-14(8-6-13)16(18)22/h3-8,11H,2,9-10,12H2,1H3,(H2,18,22)(H2,19,20,21)
InChIKeyABEUCMLPSMAHMM-UHFFFAOYSA-N
XLogP2.14
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.14
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'}

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Related Compounds

4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
CID 111162442
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
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
4-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111882731
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432
2-[4-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111257194
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111351496
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide (CID 111349236) is 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCc1cccs1.
What is the InChIKey of 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is ABEUCMLPSMAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-19-17(20-10-9-15-4-3-11-23-15)21-12-13-5-7-14(8-6-13)16(18)22/h3-8,11H,2,9-10,12H2,1H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 330.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111349236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).