2-(3-amino-4-oxohexyl)guanidine

C7H16N4O — CID 91590692

IUPAC2-(3-amino-4-oxohexyl)guanidine
SMILESCCC(=O)C(N)CCN=C(N)N
InChIInChI=1S/C7H16N4O/c1-2-6(12)5(8)3-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)
InChIKeyXCGWKTYFWPRZLU-UHFFFAOYSA-N
MW172.23 g/mol
LogP-1.04
Rot. Bonds5

About 2-(3-amino-4-oxohexyl)guanidine

2-(3-amino-4-oxohexyl)guanidine (PubChem CID 91590692) has the molecular formula C7H16N4O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(3-amino-4-oxohexyl)guanidine.

Molecular Properties

Compound Name2-(3-amino-4-oxohexyl)guanidine
PubChem CID91590692
Molecular FormulaC7H16N4O
Molecular Weight172.23 g/mol
Exact Mass172.13
IUPAC Name2-(3-amino-4-oxohexyl)guanidine
SMILESCCC(=O)C(N)CCN=C(N)N
InChIInChI=1S/C7H16N4O/c1-2-6(12)5(8)3-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)
InChIKeyXCGWKTYFWPRZLU-UHFFFAOYSA-N
XLogP-1.04
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-diamino-4-oxohexyl)guanidine
CID 91251591
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
4-aminoheptan-3-one;ethane
CID 143359235
2-[(4R)-4-amino-6-ethyl-5-oxooctyl]guanidine
CID 146421997
(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433
2-[(4R)-4-amino-6-methyl-5-oxononyl]guanidine
CID 129141783
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
CID 134551000
2-[(4R)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(4S)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(3R)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(3S)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine
CID 160566673
(3R)-3-amino-4-oxohexanamide
CID 139478456
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-oxohexyl)guanidine?
The IUPAC name of 2-(3-amino-4-oxohexyl)guanidine (CID 91590692) is 2-(3-amino-4-oxohexyl)guanidine.
What is the SMILES notation for 2-(3-amino-4-oxohexyl)guanidine?
The canonical SMILES for 2-(3-amino-4-oxohexyl)guanidine is CCC(=O)C(N)CCN=C(N)N.
What is the InChIKey of 2-(3-amino-4-oxohexyl)guanidine?
The InChIKey is XCGWKTYFWPRZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O/c1-2-6(12)5(8)3-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11).
What are the key properties of 2-(3-amino-4-oxohexyl)guanidine?
2-(3-amino-4-oxohexyl)guanidine has a molecular weight of 172.23 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-oxohexyl)guanidine is sourced from PubChem (CID 91590692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).