2-(5-amino-4-oxohexyl)guanidine

C7H16N4O — CID 91573450

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

About 2-(5-amino-4-oxohexyl)guanidine

2-(5-amino-4-oxohexyl)guanidine (PubChem CID 91573450) has the molecular formula C7H16N4O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(5-amino-4-oxohexyl)guanidine.

Molecular Properties

Compound Name2-(5-amino-4-oxohexyl)guanidine
PubChem CID91573450
Molecular FormulaC7H16N4O
Molecular Weight172.23 g/mol
Exact Mass172.13
IUPAC Name2-(5-amino-4-oxohexyl)guanidine
SMILESCC(N)C(=O)CCCN=C(N)N
InChIInChI=1S/C7H16N4O/c1-5(8)6(12)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)
InChIKeyYVCQVYMONHJGLC-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': '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-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
(6S)-6-amino-5-oxoheptanoic acid
CID 159323155
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
2-(3,5-diamino-4-oxohexyl)guanidine
CID 91251591
CID 156592344
CID 156592344
(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid
CID 137349850
(8S)-8-amino-7-oxononanoic acid chloride
CID 91885982
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine
CID 166644701
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
ethane;2-(4-methylpentyl)guanidine
CID 170602256
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-oxohexyl)guanidine?
The IUPAC name of 2-(5-amino-4-oxohexyl)guanidine (CID 91573450) is 2-(5-amino-4-oxohexyl)guanidine.
What is the SMILES notation for 2-(5-amino-4-oxohexyl)guanidine?
The canonical SMILES for 2-(5-amino-4-oxohexyl)guanidine is CC(N)C(=O)CCCN=C(N)N.
What is the InChIKey of 2-(5-amino-4-oxohexyl)guanidine?
The InChIKey is YVCQVYMONHJGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O/c1-5(8)6(12)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11).
What are the key properties of 2-(5-amino-4-oxohexyl)guanidine?
2-(5-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-(5-amino-4-oxohexyl)guanidine is sourced from PubChem (CID 91573450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).