N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C21H33IN6O — CID 111414654

IUPACN-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H32N6O.HI/c1-6-22-20(24-13-12-23-19(28)21(2,3)4)26(5)15-17-14-25-27(16-17)18-10-8-7-9-11-18;/h7-11,14,16H,6,12-13,15H2,1-5H3,(H,22,24)(H,23,28);1H
InChIKeyHZMAVWOWXUHYDZ-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.05
Rot. Bonds7

About N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111414654) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111414654
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC NameN-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H32N6O.HI/c1-6-22-20(24-13-12-23-19(28)21(2,3)4)26(5)15-17-14-25-27(16-17)18-10-8-7-9-11-18;/h7-11,14,16H,6,12-13,15H2,1-5H3,(H,22,24)(H,23,28);1H
InChIKeyHZMAVWOWXUHYDZ-UHFFFAOYSA-N
XLogP3.05
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501690
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519478
3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111414658
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414642
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111502801
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363232

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111414654) is N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)(C)C)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is HZMAVWOWXUHYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-6-22-20(24-13-12-23-19(28)21(2,3)4)26(5)15-17-14-25-27(16-17)18-10-8-7-9-11-18;/h7-11,14,16H,6,12-13,15H2,1-5H3,(H,22,24)(H,23,28);1H.
What are the key properties of N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111414654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).