1-amino-2-heptan-4-yl-3-oxoguanidine

C8H18N4O — CID 137478907

IUPAC1-amino-2-heptan-4-yl-3-oxoguanidine
SMILESCCCC(CCC)/N=C(\N=O)NN
InChIInChI=1S/C8H18N4O/c1-3-5-7(6-4-2)10-8(11-9)12-13/h7H,3-6,9H2,1-2H3,(H,10,11)
InChIKeyFDUZAMLROLLDIX-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.54
Rot. Bonds5

About 1-amino-2-heptan-4-yl-3-oxoguanidine

1-amino-2-heptan-4-yl-3-oxoguanidine (PubChem CID 137478907) has the molecular formula C8H18N4O and a molecular weight of 186.26 g/mol. Its IUPAC name is 1-amino-2-heptan-4-yl-3-oxoguanidine.

Molecular Properties

Compound Name1-amino-2-heptan-4-yl-3-oxoguanidine
PubChem CID137478907
Molecular FormulaC8H18N4O
Molecular Weight186.26 g/mol
Exact Mass186.15
IUPAC Name1-amino-2-heptan-4-yl-3-oxoguanidine
SMILESCCCC(CCC)/N=C(\N=O)NN
InChIInChI=1S/C8H18N4O/c1-3-5-7(6-4-2)10-8(11-9)12-13/h7H,3-6,9H2,1-2H3,(H,10,11)
InChIKeyFDUZAMLROLLDIX-UHFFFAOYSA-N
XLogP1.54
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-octan-4-ylguanidine
CID 106025621
2-heptan-4-yl-1-methylideneguanidine
CID 143219688
N'-octan-4-ylpropanimidamide
CID 106022229
2-hexan-3-yl-1-hydroxyguanidine
CID 62483735
2-methylpentanehydrazide
CID 43183484
4-isocyanatoheptane
CID 22102269
1-tert-butyl-2-octan-4-ylguanidine
CID 106025625
4-isocyanato-2-methylhept-1-ene
CID 23105150
1,3-diaminourea;pentan-2-ol;phosphane
CID 174890706
(N'-hexan-3-ylcarbamimidoyl)thiourea
CID 131715893
(3R)-1,3-dinitrosohexane
CID 129091657
2-nonan-5-ylguanidine
CID 88763433

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-heptan-4-yl-3-oxoguanidine?
The IUPAC name of 1-amino-2-heptan-4-yl-3-oxoguanidine (CID 137478907) is 1-amino-2-heptan-4-yl-3-oxoguanidine.
What is the SMILES notation for 1-amino-2-heptan-4-yl-3-oxoguanidine?
The canonical SMILES for 1-amino-2-heptan-4-yl-3-oxoguanidine is CCCC(CCC)/N=C(\N=O)NN.
What is the InChIKey of 1-amino-2-heptan-4-yl-3-oxoguanidine?
The InChIKey is FDUZAMLROLLDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O/c1-3-5-7(6-4-2)10-8(11-9)12-13/h7H,3-6,9H2,1-2H3,(H,10,11).
What are the key properties of 1-amino-2-heptan-4-yl-3-oxoguanidine?
1-amino-2-heptan-4-yl-3-oxoguanidine has a molecular weight of 186.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-heptan-4-yl-3-oxoguanidine is sourced from PubChem (CID 137478907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).