(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide

C14H17NO2 — CID 122228463

IUPAC(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide
SMILESCC(=O)/C(=C/c1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C14H17NO2/c1-10(2)15-14(17)13(11(3)16)9-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,15,17)/b13-9-
InChIKeySSCVPGIAHXKIMF-LCYFTJDESA-N
MW231.30 g/mol
LogP2.18
Rot. Bonds4

About (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide

(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide (PubChem CID 122228463) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide
PubChem CID122228463
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide
SMILESCC(=O)/C(=C/c1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C14H17NO2/c1-10(2)15-14(17)13(11(3)16)9-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,15,17)/b13-9-
InChIKeySSCVPGIAHXKIMF-LCYFTJDESA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide?
The IUPAC name of (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide (CID 122228463) is (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide.
What is the SMILES notation for (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide?
The canonical SMILES for (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide is CC(=O)/C(=C/c1ccccc1)C(=O)NC(C)C.
What is the InChIKey of (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide?
The InChIKey is SSCVPGIAHXKIMF-LCYFTJDESA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(2)15-14(17)13(11(3)16)9-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,15,17)/b13-9-.
What are the key properties of (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide?
(2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide has a molecular weight of 231.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3-oxo-N-propan-2-ylbutanamide is sourced from PubChem (CID 122228463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).