2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide

C24H30N6O — CID 111863846

IUPAC2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H30N6O/c1-2-25-24(28-19-23(31)26-16-13-20-7-4-3-5-8-20)27-17-14-21-9-11-22(12-10-21)30-18-6-15-29-30/h3-12,15,18H,2,13-14,16-17,19H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyINERXKZEIUQZKW-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.33
Rot. Bonds10

About 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide

2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111863846) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
PubChem CID111863846
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H30N6O/c1-2-25-24(28-19-23(31)26-16-13-20-7-4-3-5-8-20)27-17-14-21-9-11-22(12-10-21)30-18-6-15-29-30/h3-12,15,18H,2,13-14,16-17,19H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyINERXKZEIUQZKW-UHFFFAOYSA-N
XLogP2.33
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
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

2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111864634
N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
CID 111864473
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864475
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863640
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide (CID 111863846) is 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is INERXKZEIUQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-2-25-24(28-19-23(31)26-16-13-20-7-4-3-5-8-20)27-17-14-21-9-11-22(12-10-21)30-18-6-15-29-30/h3-12,15,18H,2,13-14,16-17,19H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 418.55 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111863846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).