3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one

C10H19N3O — CID 174650632

IUPAC3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one
SMILES[H]/N=C/C[C@@H](C)NCC(=O)/C(CCC)=N/[H]
InChIInChI=1S/C10H19N3O/c1-3-4-9(12)10(14)7-13-8(2)5-6-11/h6,8,11-13H,3-5,7H2,1-2H3/b11-6+,12-9+/t8-/m1/s1
InChIKeyDKEUNHLRUCKJQT-PHDFNLJSSA-N
MW197.28 g/mol
LogP1.39
Rot. Bonds8

About 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one

3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one (PubChem CID 174650632) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one.

Molecular Properties

Compound Name3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one
PubChem CID174650632
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one
SMILES[H]/N=C/C[C@@H](C)NCC(=O)/C(CCC)=N/[H]
InChIInChI=1S/C10H19N3O/c1-3-4-9(12)10(14)7-13-8(2)5-6-11/h6,8,11-13H,3-5,7H2,1-2H3/b11-6+,12-9+/t8-/m1/s1
InChIKeyDKEUNHLRUCKJQT-PHDFNLJSSA-N
XLogP1.39
TPSA76.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one?
The IUPAC name of 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one (CID 174650632) is 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one.
What is the SMILES notation for 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one?
The canonical SMILES for 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one is [H]/N=C/C[C@@H](C)NCC(=O)/C(CCC)=N/[H].
What is the InChIKey of 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one?
The InChIKey is DKEUNHLRUCKJQT-PHDFNLJSSA-N. The full InChI is InChI=1S/C10H19N3O/c1-3-4-9(12)10(14)7-13-8(2)5-6-11/h6,8,11-13H,3-5,7H2,1-2H3/b11-6+,12-9+/t8-/m1/s1.
What are the key properties of 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one?
3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one has a molecular weight of 197.28 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-[[(2R)-4-iminobutan-2-yl]amino]hexan-2-one is sourced from PubChem (CID 174650632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).