(E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide

C9H16N2O — CID 143920336

IUPAC(E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide
SMILESC/C=C/N/C(C)=C/C(=O)NCC
InChIInChI=1S/C9H16N2O/c1-4-6-11-8(3)7-9(12)10-5-2/h4,6-7,11H,5H2,1-3H3,(H,10,12)/b6-4+,8-7+
InChIKeyLDXCJJDUKHSSOG-GFGVWQOPSA-N
MW168.24 g/mol
LogP1.15
Rot. Bonds4

About (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide

(E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide (PubChem CID 143920336) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide
PubChem CID143920336
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide
SMILESC/C=C/N/C(C)=C/C(=O)NCC
InChIInChI=1S/C9H16N2O/c1-4-6-11-8(3)7-9(12)10-5-2/h4,6-7,11H,5H2,1-3H3,(H,10,12)/b6-4+,8-7+
InChIKeyLDXCJJDUKHSSOG-GFGVWQOPSA-N
XLogP1.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
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-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide?
The IUPAC name of (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide (CID 143920336) is (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide is C/C=C/N/C(C)=C/C(=O)NCC.
What is the InChIKey of (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide?
The InChIKey is LDXCJJDUKHSSOG-GFGVWQOPSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-6-11-8(3)7-9(12)10-5-2/h4,6-7,11H,5H2,1-3H3,(H,10,12)/b6-4+,8-7+.
What are the key properties of (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide?
(E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide has a molecular weight of 168.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-3-[[(E)-prop-1-enyl]amino]but-2-enamide is sourced from PubChem (CID 143920336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).