N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C23H28N6O — CID 111134217

IUPACN-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCc1ccccc1
InChIInChI=1S/C23H28N6O/c1-2-24-23(25-14-12-19-8-4-3-5-9-19)26-17-20-10-6-11-21(16-20)28-22(30)18-29-15-7-13-27-29/h3-11,13,15-16H,2,12,14,17-18H2,1H3,(H,28,30)(H2,24,25,26)
InChIKeyYFWGDVPCMMNGMN-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.82
Rot. Bonds9

About N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 111134217) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID111134217
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCc1ccccc1
InChIInChI=1S/C23H28N6O/c1-2-24-23(25-14-12-19-8-4-3-5-9-19)26-17-20-10-6-11-21(16-20)28-22(30)18-29-15-7-13-27-29/h3-11,13,15-16H,2,12,14,17-18H2,1H3,(H,28,30)(H2,24,25,26)
InChIKeyYFWGDVPCMMNGMN-UHFFFAOYSA-N
XLogP2.82
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.82
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

N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111169321
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
N-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111895995
N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927706
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111581543
N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111655665
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 111134217) is N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCc1ccccc1.
What is the InChIKey of N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is YFWGDVPCMMNGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-2-24-23(25-14-12-19-8-4-3-5-9-19)26-17-20-10-6-11-21(16-20)28-22(30)18-29-15-7-13-27-29/h3-11,13,15-16H,2,12,14,17-18H2,1H3,(H,28,30)(H2,24,25,26).
What are the key properties of N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 404.52 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 111134217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).