N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

C13H18FIN4O — CID 110917991

IUPACN-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1F)NC1CC1
InChIInChI=1S/C13H17FN4O.HI/c14-11-4-2-1-3-10(11)12(19)16-7-8-17-13(15)18-9-5-6-9;/h1-4,9H,5-8H2,(H,16,19)(H3,15,17,18);1H
InChIKeyJYHGFUDFEJOMDV-UHFFFAOYSA-N
MW392.22 g/mol
LogP1.24
Rot. Bonds5

About N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (PubChem CID 110917991) has the molecular formula C13H18FIN4O and a molecular weight of 392.22 g/mol. Its IUPAC name is N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
PubChem CID110917991
Molecular FormulaC13H18FIN4O
Molecular Weight392.22 g/mol
Exact Mass392.05
IUPAC NameN-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1F)NC1CC1
InChIInChI=1S/C13H17FN4O.HI/c14-11-4-2-1-3-10(11)12(19)16-7-8-17-13(15)18-9-5-6-9;/h1-4,9H,5-8H2,(H,16,19)(H3,15,17,18);1H
InChIKeyJYHGFUDFEJOMDV-UHFFFAOYSA-N
XLogP1.24
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 111075646
N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-2-fluorobenzamide
CID 111075647
N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042945
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]-2-fluorobenzamide
CID 111075663
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
CID 111075665
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 111075700
N-(4-cyanocyclohexyl)-2-fluorobenzamide
CID 115270160
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
2-chloro-N-[2-(diaminomethylideneamino)ethyl]benzamide;hydroiodide
CID 110918726
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (CID 110917991) is N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is I.N/C(=N\CCNC(=O)c1ccccc1F)NC1CC1.
What is the InChIKey of N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The InChIKey is JYHGFUDFEJOMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O.HI/c14-11-4-2-1-3-10(11)12(19)16-7-8-17-13(15)18-9-5-6-9;/h1-4,9H,5-8H2,(H,16,19)(H3,15,17,18);1H.
What are the key properties of N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide has a molecular weight of 392.22 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(cyclopropylamino)methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is sourced from PubChem (CID 110917991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).