(E)-N,N-diethyl-4-methoxybut-2-enamide

C9H17NO2 — CID 154627835

IUPAC(E)-N,N-diethyl-4-methoxybut-2-enamide
SMILESCCN(CC)C(=O)/C=C/COC
InChIInChI=1S/C9H17NO2/c1-4-10(5-2)9(11)7-6-8-12-3/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyCRRAPARYVHZRLJ-VOTSOKGWSA-N
MW171.24 g/mol
LogP1.06
Rot. Bonds5

About (E)-N,N-diethyl-4-methoxybut-2-enamide

(E)-N,N-diethyl-4-methoxybut-2-enamide (PubChem CID 154627835) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-N,N-diethyl-4-methoxybut-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-4-methoxybut-2-enamide
PubChem CID154627835
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-N,N-diethyl-4-methoxybut-2-enamide
SMILESCCN(CC)C(=O)/C=C/COC
InChIInChI=1S/C9H17NO2/c1-4-10(5-2)9(11)7-6-8-12-3/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyCRRAPARYVHZRLJ-VOTSOKGWSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 (E)-N,N-diethyl-4-methoxybut-2-enamide?
The IUPAC name of (E)-N,N-diethyl-4-methoxybut-2-enamide (CID 154627835) is (E)-N,N-diethyl-4-methoxybut-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-4-methoxybut-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-4-methoxybut-2-enamide is CCN(CC)C(=O)/C=C/COC.
What is the InChIKey of (E)-N,N-diethyl-4-methoxybut-2-enamide?
The InChIKey is CRRAPARYVHZRLJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-10(5-2)9(11)7-6-8-12-3/h6-7H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of (E)-N,N-diethyl-4-methoxybut-2-enamide?
(E)-N,N-diethyl-4-methoxybut-2-enamide has a molecular weight of 171.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-4-methoxybut-2-enamide is sourced from PubChem (CID 154627835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).