N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane

C17H26FN5O3 — CID 155698904

IUPACN-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane
SMILESCC.N#CN/C(N)=N/CCCC(NC=O)C(O)COc1ccc(F)cc1
InChIInChI=1S/C15H20FN5O3.C2H6/c16-11-3-5-12(6-4-11)24-8-14(23)13(21-10-22)2-1-7-19-15(18)20-9-17;1-2/h3-6,10,13-14,23H,1-2,7-8H2,(H,21,22)(H3,18,19,20);1-2H3
InChIKeyWRNWRGYEEFMYMY-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.87
Rot. Bonds10

About N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane (PubChem CID 155698904) has the molecular formula C17H26FN5O3 and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane.

Molecular Properties

Compound NameN-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane
PubChem CID155698904
Molecular FormulaC17H26FN5O3
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC NameN-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane
SMILESCC.N#CN/C(N)=N/CCCC(NC=O)C(O)COc1ccc(F)cc1
InChIInChI=1S/C15H20FN5O3.C2H6/c16-11-3-5-12(6-4-11)24-8-14(23)13(21-10-22)2-1-7-19-15(18)20-9-17;1-2/h3-6,10,13-14,23H,1-2,7-8H2,(H,21,22)(H3,18,19,20);1-2H3
InChIKeyWRNWRGYEEFMYMY-UHFFFAOYSA-N
XLogP0.87
TPSA132.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
CID 86121328
1-cyano-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 142011632
N-cyano-2-(4-fluorophenoxy)acetamide
CID 79194261
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111037157
ethane;N'-[3-(4-fluorophenoxy)propyl]ethanimidamide
CID 145335762
2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211
1-cyano-2-(3-ethoxypropyl)guanidine
CID 54397686
N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155698907
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
2-[3-(4-fluorophenoxy)propyl]guanidine;nitric acid
CID 117067493
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508

Frequently Asked Questions

What is the IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane?
The IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane (CID 155698904) is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane.
What is the SMILES notation for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane?
The canonical SMILES for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane is CC.N#CN/C(N)=N/CCCC(NC=O)C(O)COc1ccc(F)cc1.
What is the InChIKey of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane?
The InChIKey is WRNWRGYEEFMYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O3.C2H6/c16-11-3-5-12(6-4-11)24-8-14(23)13(21-10-22)2-1-7-19-15(18)20-9-17;1-2/h3-6,10,13-14,23H,1-2,7-8H2,(H,21,22)(H3,18,19,20);1-2H3.
What are the key properties of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane?
N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane has a molecular weight of 367.43 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane is sourced from PubChem (CID 155698904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).