2-[but-2-enoyl(propyl)amino]-N-methylbutanamide

C12H22N2O2 — CID 71333888

IUPAC2-[but-2-enoyl(propyl)amino]-N-methylbutanamide
SMILESCC=CC(=O)N(CCC)C(CC)C(=O)NC
InChIInChI=1S/C12H22N2O2/c1-5-8-11(15)14(9-6-2)10(7-3)12(16)13-4/h5,8,10H,6-7,9H2,1-4H3,(H,13,16)
InChIKeyUELKWDXGZIFHSN-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.33
Rot. Bonds6

About 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide

2-[but-2-enoyl(propyl)amino]-N-methylbutanamide (PubChem CID 71333888) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[but-2-enoyl(propyl)amino]-N-methylbutanamide
PubChem CID71333888
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[but-2-enoyl(propyl)amino]-N-methylbutanamide
SMILESCC=CC(=O)N(CCC)C(CC)C(=O)NC
InChIInChI=1S/C12H22N2O2/c1-5-8-11(15)14(9-6-2)10(7-3)12(16)13-4/h5,8,10H,6-7,9H2,1-4H3,(H,13,16)
InChIKeyUELKWDXGZIFHSN-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide (CID 71333888) is 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide is CC=CC(=O)N(CCC)C(CC)C(=O)NC.
What is the InChIKey of 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide?
The InChIKey is UELKWDXGZIFHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-8-11(15)14(9-6-2)10(7-3)12(16)13-4/h5,8,10H,6-7,9H2,1-4H3,(H,13,16).
What are the key properties of 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide?
2-[but-2-enoyl(propyl)amino]-N-methylbutanamide has a molecular weight of 226.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-enoyl(propyl)amino]-N-methylbutanamide is sourced from PubChem (CID 71333888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).