(2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide

C12H25N3O — CID 89177252

IUPAC(2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide
SMILESC=C[C@H](C(=O)NCCN(C)C)N(C)C(C)C
InChIInChI=1S/C12H25N3O/c1-7-11(15(6)10(2)3)12(16)13-8-9-14(4)5/h7,10-11H,1,8-9H2,2-6H3,(H,13,16)/t11-/m1/s1
InChIKeyKXGOQSCFANXHCA-LLVKDONJSA-N
MW227.35 g/mol
LogP0.56
Rot. Bonds7

About (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide

(2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide (PubChem CID 89177252) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide.

Molecular Properties

Compound Name(2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide
PubChem CID89177252
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide
SMILESC=C[C@H](C(=O)NCCN(C)C)N(C)C(C)C
InChIInChI=1S/C12H25N3O/c1-7-11(15(6)10(2)3)12(16)13-8-9-14(4)5/h7,10-11H,1,8-9H2,2-6H3,(H,13,16)/t11-/m1/s1
InChIKeyKXGOQSCFANXHCA-LLVKDONJSA-N
XLogP0.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide?
The IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide (CID 89177252) is (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide.
What is the SMILES notation for (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide?
The canonical SMILES for (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide is C=C[C@H](C(=O)NCCN(C)C)N(C)C(C)C.
What is the InChIKey of (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide?
The InChIKey is KXGOQSCFANXHCA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H25N3O/c1-7-11(15(6)10(2)3)12(16)13-8-9-14(4)5/h7,10-11H,1,8-9H2,2-6H3,(H,13,16)/t11-/m1/s1.
What are the key properties of (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide?
(2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide has a molecular weight of 227.35 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(dimethylamino)ethyl]-2-[methyl(propan-2-yl)amino]but-3-enamide is sourced from PubChem (CID 89177252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).