(E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one

C9H18N2O — CID 5363011

IUPAC(E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one
SMILESCC(=O)/C(=C\N(C)C)NC(C)C
InChIInChI=1S/C9H18N2O/c1-7(2)10-9(8(3)12)6-11(4)5/h6-7,10H,1-5H3/b9-6+
InChIKeyVGIQYZPCUPONAG-RMKNXTFCSA-N
MW170.26 g/mol
LogP0.98
Rot. Bonds4

About (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one

(E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one (PubChem CID 5363011) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one
PubChem CID5363011
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one
SMILESCC(=O)/C(=C\N(C)C)NC(C)C
InChIInChI=1S/C9H18N2O/c1-7(2)10-9(8(3)12)6-11(4)5/h6-7,10H,1-5H3/b9-6+
InChIKeyVGIQYZPCUPONAG-RMKNXTFCSA-N
XLogP0.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one?
The IUPAC name of (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one (CID 5363011) is (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one is CC(=O)/C(=C\N(C)C)NC(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one?
The InChIKey is VGIQYZPCUPONAG-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)10-9(8(3)12)6-11(4)5/h6-7,10H,1-5H3/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one?
(E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-3-(propan-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 5363011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).