ethane;2-(4-oxopentyl)guanidine

C8H19N3O — CID 143997216

IUPACethane;2-(4-oxopentyl)guanidine
SMILESCC.CC(=O)CCCN=C(N)N
InChIInChI=1S/C6H13N3O.C2H6/c1-5(10)3-2-4-9-6(7)8;1-2/h2-4H2,1H3,(H4,7,8,9);1-2H3
InChIKeyUMVGCWPHBPQSAW-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.66
Rot. Bonds4

About ethane;2-(4-oxopentyl)guanidine

ethane;2-(4-oxopentyl)guanidine (PubChem CID 143997216) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is ethane;2-(4-oxopentyl)guanidine.

Molecular Properties

Compound Nameethane;2-(4-oxopentyl)guanidine
PubChem CID143997216
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Nameethane;2-(4-oxopentyl)guanidine
SMILESCC.CC(=O)CCCN=C(N)N
InChIInChI=1S/C6H13N3O.C2H6/c1-5(10)3-2-4-9-6(7)8;1-2/h2-4H2,1H3,(H4,7,8,9);1-2H3
InChIKeyUMVGCWPHBPQSAW-UHFFFAOYSA-N
XLogP0.66
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.66
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-(4-Oxopentyl)guanidine
CID 53692159
2-(5-Amino-4-oxopentyl)guanidine
CID 53763560
2-(5-Oxohexyl)guanidine
CID 57884754
2-(5-Methyl-4-oxohexyl)guanidine
CID 58678943
N'-(4-oxopentyl)ethanimidamide
CID 59109217
2-(6-Oxoheptyl)guanidine
CID 59593585
2-(3-Oxopentyl)guanidine
CID 88863298
2-(4-Oxohexyl)guanidine
CID 88898570
2-(5-Oxoheptyl)guanidine
CID 89070451
2-(6-Oxooctyl)guanidine
CID 89070464
2-(2,4-Dioxopentyl)guanidine
CID 118325727
2-(4-Oxooctyl)guanidine
CID 123392011

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-oxopentyl)guanidine?
The IUPAC name of ethane;2-(4-oxopentyl)guanidine (CID 143997216) is ethane;2-(4-oxopentyl)guanidine.
What is the SMILES notation for ethane;2-(4-oxopentyl)guanidine?
The canonical SMILES for ethane;2-(4-oxopentyl)guanidine is CC.CC(=O)CCCN=C(N)N.
What is the InChIKey of ethane;2-(4-oxopentyl)guanidine?
The InChIKey is UMVGCWPHBPQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O.C2H6/c1-5(10)3-2-4-9-6(7)8;1-2/h2-4H2,1H3,(H4,7,8,9);1-2H3.
What are the key properties of ethane;2-(4-oxopentyl)guanidine?
ethane;2-(4-oxopentyl)guanidine has a molecular weight of 173.26 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-oxopentyl)guanidine is sourced from PubChem (CID 143997216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).