4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide

C17H25N7O — CID 111698398

IUPAC4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCn1cnnc1CC
InChIInChI=1S/C17H25N7O/c1-3-15-23-22-12-24(15)10-9-20-17(19-4-2)21-11-13-5-7-14(8-6-13)16(18)25/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,25)(H2,19,20,21)
InChIKeyRRJACCGPXTVGJQ-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.69
Rot. Bonds8

About 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide

4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 111698398) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID111698398
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCn1cnnc1CC
InChIInChI=1S/C17H25N7O/c1-3-15-23-22-12-24(15)10-9-20-17(19-4-2)21-11-13-5-7-14(8-6-13)16(18)25/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,25)(H2,19,20,21)
InChIKeyRRJACCGPXTVGJQ-UHFFFAOYSA-N
XLogP0.69
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111699124
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
N-[4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111699329
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111699371
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111698990
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701598

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 111698398) is 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCn1cnnc1CC.
What is the InChIKey of 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is RRJACCGPXTVGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-3-15-23-22-12-24(15)10-9-20-17(19-4-2)21-11-13-5-7-14(8-6-13)16(18)25/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,25)(H2,19,20,21).
What are the key properties of 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 343.44 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111698398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).