2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide

C21H25N7O — CID 111864634

IUPAC2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
SMILESCCN/C(=N\CC(=O)Nc1cccnc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H25N7O/c1-2-23-21(25-16-20(29)27-18-5-3-11-22-15-18)24-13-10-17-6-8-19(9-7-17)28-14-4-12-26-28/h3-9,11-12,14-15H,2,10,13,16H2,1H3,(H,27,29)(H2,23,24,25)
InChIKeyPDNUDXNINRZDON-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.00
Rot. Bonds8

About 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide

2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide (PubChem CID 111864634) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
PubChem CID111864634
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
SMILESCCN/C(=N\CC(=O)Nc1cccnc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H25N7O/c1-2-23-21(25-16-20(29)27-18-5-3-11-22-15-18)24-13-10-17-6-8-19(9-7-17)28-14-4-12-26-28/h3-9,11-12,14-15H,2,10,13,16H2,1H3,(H,27,29)(H2,23,24,25)
InChIKeyPDNUDXNINRZDON-UHFFFAOYSA-N
XLogP2.00
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.00
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

2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111196132
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111648744
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
2-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111191237
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111562413
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
CID 111864473
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 110981371

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide (CID 111864634) is 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide is CCN/C(=N\CC(=O)Nc1cccnc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide?
The InChIKey is PDNUDXNINRZDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-2-23-21(25-16-20(29)27-18-5-3-11-22-15-18)24-13-10-17-6-8-19(9-7-17)28-14-4-12-26-28/h3-9,11-12,14-15H,2,10,13,16H2,1H3,(H,27,29)(H2,23,24,25).
What are the key properties of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide?
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide has a molecular weight of 391.48 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111864634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).