2-(3,5-diamino-4-oxohexyl)guanidine

C7H17N5O — CID 91251591

IUPAC2-(3,5-diamino-4-oxohexyl)guanidine
SMILESCC(N)C(=O)C(N)CCN=C(N)N
InChIInChI=1S/C7H17N5O/c1-4(8)6(13)5(9)2-3-12-7(10)11/h4-5H,2-3,8-9H2,1H3,(H4,10,11,12)
InChIKeyPDRQXXBWJXGNFU-UHFFFAOYSA-N
MW187.25 g/mol
LogP-2.11
Rot. Bonds5

About 2-(3,5-diamino-4-oxohexyl)guanidine

2-(3,5-diamino-4-oxohexyl)guanidine (PubChem CID 91251591) has the molecular formula C7H17N5O and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-(3,5-diamino-4-oxohexyl)guanidine.

Molecular Properties

Compound Name2-(3,5-diamino-4-oxohexyl)guanidine
PubChem CID91251591
Molecular FormulaC7H17N5O
Molecular Weight187.25 g/mol
Exact Mass187.14
IUPAC Name2-(3,5-diamino-4-oxohexyl)guanidine
SMILESCC(N)C(=O)C(N)CCN=C(N)N
InChIInChI=1S/C7H17N5O/c1-4(8)6(13)5(9)2-3-12-7(10)11/h4-5H,2-3,8-9H2,1H3,(H4,10,11,12)
InChIKeyPDRQXXBWJXGNFU-UHFFFAOYSA-N
XLogP-2.11
TPSA133.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
2-(3-amino-4-oxohexyl)guanidine
CID 91590692
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
2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
CID 134551000
2-[(4R)-4-amino-6-methyl-5-oxononyl]guanidine
CID 129141783
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
2-[(4R)-4-amino-6-ethyl-5-oxooctyl]guanidine
CID 146421997
2-[(4S,10S)-4,10-diamino-6,8-dichloro-13-(diaminomethylideneamino)-5,7,9-trioxotridecyl]guanidine
CID 54217718
2-(5-amino-4-oxohexyl)guanidine
CID 91573450
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
(2R,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
CID 5318222
3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid
CID 174940284

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diamino-4-oxohexyl)guanidine?
The IUPAC name of 2-(3,5-diamino-4-oxohexyl)guanidine (CID 91251591) is 2-(3,5-diamino-4-oxohexyl)guanidine.
What is the SMILES notation for 2-(3,5-diamino-4-oxohexyl)guanidine?
The canonical SMILES for 2-(3,5-diamino-4-oxohexyl)guanidine is CC(N)C(=O)C(N)CCN=C(N)N.
What is the InChIKey of 2-(3,5-diamino-4-oxohexyl)guanidine?
The InChIKey is PDRQXXBWJXGNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5O/c1-4(8)6(13)5(9)2-3-12-7(10)11/h4-5H,2-3,8-9H2,1H3,(H4,10,11,12).
What are the key properties of 2-(3,5-diamino-4-oxohexyl)guanidine?
2-(3,5-diamino-4-oxohexyl)guanidine has a molecular weight of 187.25 g/mol, XLogP of -2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diamino-4-oxohexyl)guanidine is sourced from PubChem (CID 91251591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).