2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide

C16H25N7O2 — CID 111700023

IUPAC2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccco1)NCCn1cnnc1CC
InChIInChI=1S/C16H25N7O2/c1-3-14-22-21-12-23(14)8-7-18-16(17-4-2)20-11-15(24)19-10-13-6-5-9-25-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,19,24)(H2,17,18,20)
InChIKeyPWPFZJLTIGNXRD-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.31
Rot. Bonds9

About 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide

2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 111700023) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID111700023
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccco1)NCCn1cnnc1CC
InChIInChI=1S/C16H25N7O2/c1-3-14-22-21-12-23(14)8-7-18-16(17-4-2)20-11-15(24)19-10-13-6-5-9-25-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,19,24)(H2,17,18,20)
InChIKeyPWPFZJLTIGNXRD-UHFFFAOYSA-N
XLogP0.31
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491239
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111700955
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111988521
1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111493821
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111942488
2-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111193486
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915
2-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111193485
4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111698398
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886201

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide (CID 111700023) is 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide is CCN/C(=N\CC(=O)NCc1ccco1)NCCn1cnnc1CC.
What is the InChIKey of 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PWPFZJLTIGNXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-3-14-22-21-12-23(14)8-7-18-16(17-4-2)20-11-15(24)19-10-13-6-5-9-25-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,19,24)(H2,17,18,20).
What are the key properties of 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide?
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 347.42 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 111700023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).