2-(5-oxoheptyl)guanidine

C8H17N3O — CID 89070451

IUPAC2-(5-oxoheptyl)guanidine
SMILESCCC(=O)CCCCN=C(N)N
InChIInChI=1S/C8H17N3O/c1-2-7(12)5-3-4-6-11-8(9)10/h2-6H2,1H3,(H4,9,10,11)
InChIKeyWPHCRJXPKSBKGI-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.41
Rot. Bonds6

About 2-(5-oxoheptyl)guanidine

2-(5-oxoheptyl)guanidine (PubChem CID 89070451) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(5-oxoheptyl)guanidine.

Molecular Properties

Compound Name2-(5-oxoheptyl)guanidine
PubChem CID89070451
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-(5-oxoheptyl)guanidine
SMILESCCC(=O)CCCCN=C(N)N
InChIInChI=1S/C8H17N3O/c1-2-7(12)5-3-4-6-11-8(9)10/h2-6H2,1H3,(H4,9,10,11)
InChIKeyWPHCRJXPKSBKGI-UHFFFAOYSA-N
XLogP0.41
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.41
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'}

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Related Compounds

2-(6-oxohenicosyl)guanidine
CID 163454706
5-(diaminomethylideneamino)-N-ethylpentanamide
CID 123296097
2-[4-[methyl(2-oxobutyl)amino]butyl]guanidine
CID 167242341
8-nitrosooctan-3-one
CID 90742568
5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
5-oxoheptanamide
CID 54102648
methane;undecane-3,9-dione
CID 158816586
oxalic acid;2-tetradecylguanidine
CID 88685065
2-butylguanidine;octadecanoic acid
CID 158758420
ethane;2-(6-oxo-7-phenylheptyl)guanidine
CID 142891810
N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxoheptyl)guanidine?
The IUPAC name of 2-(5-oxoheptyl)guanidine (CID 89070451) is 2-(5-oxoheptyl)guanidine.
What is the SMILES notation for 2-(5-oxoheptyl)guanidine?
The canonical SMILES for 2-(5-oxoheptyl)guanidine is CCC(=O)CCCCN=C(N)N.
What is the InChIKey of 2-(5-oxoheptyl)guanidine?
The InChIKey is WPHCRJXPKSBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-2-7(12)5-3-4-6-11-8(9)10/h2-6H2,1H3,(H4,9,10,11).
What are the key properties of 2-(5-oxoheptyl)guanidine?
2-(5-oxoheptyl)guanidine has a molecular weight of 171.24 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxoheptyl)guanidine is sourced from PubChem (CID 89070451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).