(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C16H23N3O2 — CID 115343201

IUPAC(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NC(C)C)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H23N3O2/c1-4-19(11-15(20)18-12(2)3)16(21)10-7-13-5-8-14(17)9-6-13/h5-10,12H,4,11,17H2,1-3H3,(H,18,20)/b10-7+
InChIKeyBBCUSYUEDDKDGJ-JXMROGBWSA-N
MW289.38 g/mol
LogP1.66
Rot. Bonds6

About (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 115343201) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID115343201
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NC(C)C)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H23N3O2/c1-4-19(11-15(20)18-12(2)3)16(21)10-7-13-5-8-14(17)9-6-13/h5-10,12H,4,11,17H2,1-3H3,(H,18,20)/b10-7+
InChIKeyBBCUSYUEDDKDGJ-JXMROGBWSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 115343201) is (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CCN(CC(=O)NC(C)C)C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is BBCUSYUEDDKDGJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-19(11-15(20)18-12(2)3)16(21)10-7-13-5-8-14(17)9-6-13/h5-10,12H,4,11,17H2,1-3H3,(H,18,20)/b10-7+.
What are the key properties of (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 289.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 115343201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).