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

C21H28N8O — CID 111905523

IUPACN-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCCn1cccn1
InChIInChI=1S/C21H28N8O/c1-2-22-21(23-9-4-12-28-13-5-10-25-28)24-16-18-7-3-8-19(15-18)27-20(30)17-29-14-6-11-26-29/h3,5-8,10-11,13-15H,2,4,9,12,16-17H2,1H3,(H,27,30)(H2,22,23,24)
InChIKeyFPTXFJHEVKIVRL-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.86
Rot. Bonds10

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

N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 111905523) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID111905523
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC NameN-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCCn1cccn1
InChIInChI=1S/C21H28N8O/c1-2-22-21(23-9-4-12-28-13-5-10-25-28)24-16-18-7-3-8-19(15-18)27-20(30)17-29-14-6-11-26-29/h3,5-8,10-11,13-15H,2,4,9,12,16-17H2,1H3,(H,27,30)(H2,22,23,24)
InChIKeyFPTXFJHEVKIVRL-UHFFFAOYSA-N
XLogP1.86
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111895995
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927706
N-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111169321
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820
2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111905250
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111905144

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 111905523) is N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCCn1cccn1.
What is the InChIKey of N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is FPTXFJHEVKIVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-2-22-21(23-9-4-12-28-13-5-10-25-28)24-16-18-7-3-8-19(15-18)27-20(30)17-29-14-6-11-26-29/h3,5-8,10-11,13-15H,2,4,9,12,16-17H2,1H3,(H,27,30)(H2,22,23,24).
What are the key properties of N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 408.51 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 111905523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).