N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C18H30FIN4O — CID 111159266

IUPACN-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCCCN(C)/C(=N/CCNC(=O)Cc1ccc(F)cc1)NCC.I
InChIInChI=1S/C18H29FN4O.HI/c1-4-6-13-23(3)18(20-5-2)22-12-11-21-17(24)14-15-7-9-16(19)10-8-15;/h7-10H,4-6,11-14H2,1-3H3,(H,20,22)(H,21,24);1H
InChIKeyARRZVQCGOUZGGG-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.80
Rot. Bonds9

About N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111159266) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111159266
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC NameN-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCCCN(C)/C(=N/CCNC(=O)Cc1ccc(F)cc1)NCC.I
InChIInChI=1S/C18H29FN4O.HI/c1-4-6-13-23(3)18(20-5-2)22-12-11-21-17(24)14-15-7-9-16(19)10-8-15;/h7-10H,4-6,11-14H2,1-3H3,(H,20,22)(H,21,24);1H
InChIKeyARRZVQCGOUZGGG-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111158080
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 136925711
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111158408
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide
CID 111160513
2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111159958
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111091948
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 111159266) is N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is CCCCN(C)/C(=N/CCNC(=O)Cc1ccc(F)cc1)NCC.I.
What is the InChIKey of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is ARRZVQCGOUZGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-4-6-13-23(3)18(20-5-2)22-12-11-21-17(24)14-15-7-9-16(19)10-8-15;/h7-10H,4-6,11-14H2,1-3H3,(H,20,22)(H,21,24);1H.
What are the key properties of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111159266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).