N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C25H33IN6O — CID 111648873

IUPACN-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C25H32N6O.HI/c1-4-26-25(27-11-9-21-14-19(2)13-20(3)15-21)28-17-22-7-5-8-23(16-22)30-24(32)18-31-12-6-10-29-31;/h5-8,10,12-16H,4,9,11,17-18H2,1-3H3,(H,30,32)(H2,26,27,28);1H
InChIKeyHWUDBPXGMQHTTH-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.05
Rot. Bonds9

About N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111648873) has the molecular formula C25H33IN6O and a molecular weight of 560.48 g/mol. Its IUPAC name is N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
PubChem CID111648873
Molecular FormulaC25H33IN6O
Molecular Weight560.48 g/mol
Exact Mass560.18
IUPAC NameN-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C25H32N6O.HI/c1-4-26-25(27-11-9-21-14-19(2)13-20(3)15-21)28-17-22-7-5-8-23(16-22)30-24(32)18-31-12-6-10-29-31;/h5-8,10,12-16H,4,9,11,17-18H2,1-3H3,(H,30,32)(H2,26,27,28);1H
InChIKeyHWUDBPXGMQHTTH-UHFFFAOYSA-N
XLogP4.05
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
N-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111169321
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-[[[(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
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111648744

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The IUPAC name of N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111648873) is N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The canonical SMILES for N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The InChIKey is HWUDBPXGMQHTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.HI/c1-4-26-25(27-11-9-21-14-19(2)13-20(3)15-21)28-17-22-7-5-8-23(16-22)30-24(32)18-31-12-6-10-29-31;/h5-8,10,12-16H,4,9,11,17-18H2,1-3H3,(H,30,32)(H2,26,27,28);1H.
What are the key properties of N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111648873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).