2-[(4S)-4-amino-5-oxoheptyl]guanidine

C8H18N4O — CID 57177633

IUPAC2-[(4S)-4-amino-5-oxoheptyl]guanidine
SMILESCCC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C8H18N4O/c1-2-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1
InChIKeyJJPUKENQHBCNOH-LURJTMIESA-N
MW186.26 g/mol
LogP-0.65
Rot. Bonds6

About 2-[(4S)-4-amino-5-oxoheptyl]guanidine

2-[(4S)-4-amino-5-oxoheptyl]guanidine (PubChem CID 57177633) has the molecular formula C8H18N4O and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-oxoheptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-oxoheptyl]guanidine
PubChem CID57177633
Molecular FormulaC8H18N4O
Molecular Weight186.26 g/mol
Exact Mass186.15
IUPAC Name2-[(4S)-4-amino-5-oxoheptyl]guanidine
SMILESCCC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C8H18N4O/c1-2-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1
InChIKeyJJPUKENQHBCNOH-LURJTMIESA-N
XLogP-0.65
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 5-0.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-oxoheptyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-5-oxoheptyl]guanidine (CID 57177633) is 2-[(4S)-4-amino-5-oxoheptyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5-oxoheptyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5-oxoheptyl]guanidine is CCC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-amino-5-oxoheptyl]guanidine?
The InChIKey is JJPUKENQHBCNOH-LURJTMIESA-N. The full InChI is InChI=1S/C8H18N4O/c1-2-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5-oxoheptyl]guanidine?
2-[(4S)-4-amino-5-oxoheptyl]guanidine has a molecular weight of 186.26 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-oxoheptyl]guanidine is sourced from PubChem (CID 57177633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).