3,4-diamino-2-hexanoylbenzenecarboximidamide

C13H20N4O — CID 23439150

IUPAC3,4-diamino-2-hexanoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N)c(N)c1C(=O)CCCCC
InChIInChI=1S/C13H20N4O/c1-2-3-4-5-10(18)11-8(13(16)17)6-7-9(14)12(11)15/h6-7H,2-5,14-15H2,1H3,(H3,16,17)
InChIKeyQHIGQPUJJCLPIT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.90
Rot. Bonds6

About 3,4-diamino-2-hexanoylbenzenecarboximidamide

3,4-diamino-2-hexanoylbenzenecarboximidamide (PubChem CID 23439150) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3,4-diamino-2-hexanoylbenzenecarboximidamide.

Molecular Properties

Compound Name3,4-diamino-2-hexanoylbenzenecarboximidamide
PubChem CID23439150
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3,4-diamino-2-hexanoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N)c(N)c1C(=O)CCCCC
InChIInChI=1S/C13H20N4O/c1-2-3-4-5-10(18)11-8(13(16)17)6-7-9(14)12(11)15/h6-7H,2-5,14-15H2,1H3,(H3,16,17)
InChIKeyQHIGQPUJJCLPIT-UHFFFAOYSA-N
XLogP1.90
TPSA118.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3,4-diamino-2-hexanoylbenzenecarboximidamide?
The IUPAC name of 3,4-diamino-2-hexanoylbenzenecarboximidamide (CID 23439150) is 3,4-diamino-2-hexanoylbenzenecarboximidamide.
What is the SMILES notation for 3,4-diamino-2-hexanoylbenzenecarboximidamide?
The canonical SMILES for 3,4-diamino-2-hexanoylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(N)c(N)c1C(=O)CCCCC.
What is the InChIKey of 3,4-diamino-2-hexanoylbenzenecarboximidamide?
The InChIKey is QHIGQPUJJCLPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-3-4-5-10(18)11-8(13(16)17)6-7-9(14)12(11)15/h6-7H,2-5,14-15H2,1H3,(H3,16,17).
What are the key properties of 3,4-diamino-2-hexanoylbenzenecarboximidamide?
3,4-diamino-2-hexanoylbenzenecarboximidamide has a molecular weight of 248.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-hexanoylbenzenecarboximidamide is sourced from PubChem (CID 23439150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).