N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide

C18H23ClIN7O — CID 119118104

IUPACN-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22ClN7O.HI/c19-15-5-2-1-4-14(15)16(27)21-8-9-22-17(20)25-10-12-26(13-11-25)18-23-6-3-7-24-18;/h1-7H,8-13H2,(H2,20,22)(H,21,27);1H
InChIKeyRCNQLJAFYSUZEJ-UHFFFAOYSA-N
MW515.79 g/mol
LogP1.61
Rot. Bonds5

About N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide

N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide (PubChem CID 119118104) has the molecular formula C18H23ClIN7O and a molecular weight of 515.79 g/mol. Its IUPAC name is N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
PubChem CID119118104
Molecular FormulaC18H23ClIN7O
Molecular Weight515.79 g/mol
Exact Mass515.07
IUPAC NameN-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22ClN7O.HI/c19-15-5-2-1-4-14(15)16(27)21-8-9-22-17(20)25-10-12-26(13-11-25)18-23-6-3-7-24-18;/h1-7H,8-13H2,(H2,20,22)(H,21,27);1H
InChIKeyRCNQLJAFYSUZEJ-UHFFFAOYSA-N
XLogP1.61
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.79
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 111075700
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 111043317
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
2-chloro-N-[2-(diaminomethylideneamino)ethyl]benzamide;hydroiodide
CID 110918726
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055830
N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117163
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[2-(pyrazin-2-ylamino)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118712
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055652

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide (CID 119118104) is N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide is I.N/C(=N\CCNC(=O)c1ccccc1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide?
The InChIKey is RCNQLJAFYSUZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O.HI/c19-15-5-2-1-4-14(15)16(27)21-8-9-22-17(20)25-10-12-26(13-11-25)18-23-6-3-7-24-18;/h1-7H,8-13H2,(H2,20,22)(H,21,27);1H.
What are the key properties of N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide?
N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide has a molecular weight of 515.79 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide is sourced from PubChem (CID 119118104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).