2-[3-(2-oxoethyl)hexyl]guanidine

C9H19N3O — CID 143358791

IUPAC2-[3-(2-oxoethyl)hexyl]guanidine
SMILESCCCC(CC=O)CCN=C(N)N
InChIInChI=1S/C9H19N3O/c1-2-3-8(5-7-13)4-6-12-9(10)11/h7-8H,2-6H2,1H3,(H4,10,11,12)
InChIKeyBCRFVKQKWJYJKE-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.66
Rot. Bonds7

About 2-[3-(2-oxoethyl)hexyl]guanidine

2-[3-(2-oxoethyl)hexyl]guanidine (PubChem CID 143358791) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[3-(2-oxoethyl)hexyl]guanidine.

Molecular Properties

Compound Name2-[3-(2-oxoethyl)hexyl]guanidine
PubChem CID143358791
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-[3-(2-oxoethyl)hexyl]guanidine
SMILESCCCC(CC=O)CCN=C(N)N
InChIInChI=1S/C9H19N3O/c1-2-3-8(5-7-13)4-6-12-9(10)11/h7-8H,2-6H2,1H3,(H4,10,11,12)
InChIKeyBCRFVKQKWJYJKE-UHFFFAOYSA-N
XLogP0.66
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-propylheptanal
CID 12639871
3-ethylhexanal
CID 15829179
2-(2-propylpentyl)guanidine
CID 174332322
3-propylnonanal
CID 54180960
3-(2-oxoethyl)hexyl propanoate
CID 88531012
2-[(3S)-3-hydroxy-4-oxobutyl]guanidine
CID 167028797
2-(4-butyloctyl)guanidine
CID 167172231
3-nonyldodecanal
CID 142613821
(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide
CID 59074650
2-(3-amino-4-oxohexyl)guanidine
CID 91590692
2-(4-aminoheptyl)guanidine;dihydrochloride
CID 167727612
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxoethyl)hexyl]guanidine?
The IUPAC name of 2-[3-(2-oxoethyl)hexyl]guanidine (CID 143358791) is 2-[3-(2-oxoethyl)hexyl]guanidine.
What is the SMILES notation for 2-[3-(2-oxoethyl)hexyl]guanidine?
The canonical SMILES for 2-[3-(2-oxoethyl)hexyl]guanidine is CCCC(CC=O)CCN=C(N)N.
What is the InChIKey of 2-[3-(2-oxoethyl)hexyl]guanidine?
The InChIKey is BCRFVKQKWJYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-2-3-8(5-7-13)4-6-12-9(10)11/h7-8H,2-6H2,1H3,(H4,10,11,12).
What are the key properties of 2-[3-(2-oxoethyl)hexyl]guanidine?
2-[3-(2-oxoethyl)hexyl]guanidine has a molecular weight of 185.27 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxoethyl)hexyl]guanidine is sourced from PubChem (CID 143358791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).