(E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide

C21H21NO2 — CID 71720680

IUPAC(E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide
SMILESO=C(/C=C/C(=O)c1cccc2c1CCCC2)NCc1ccccc1
InChIInChI=1S/C21H21NO2/c23-20(19-12-6-10-17-9-4-5-11-18(17)19)13-14-21(24)22-15-16-7-2-1-3-8-16/h1-3,6-8,10,12-14H,4-5,9,11,15H2,(H,22,24)/b14-13+
InChIKeyUKRBMNSYRJZDPZ-BUHFOSPRSA-N
MW319.40 g/mol
LogP3.62
Rot. Bonds5

About (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide

(E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide (PubChem CID 71720680) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide
PubChem CID71720680
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide
SMILESO=C(/C=C/C(=O)c1cccc2c1CCCC2)NCc1ccccc1
InChIInChI=1S/C21H21NO2/c23-20(19-12-6-10-17-9-4-5-11-18(17)19)13-14-21(24)22-15-16-7-2-1-3-8-16/h1-3,6-8,10,12-14H,4-5,9,11,15H2,(H,22,24)/b14-13+
InChIKeyUKRBMNSYRJZDPZ-BUHFOSPRSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.62
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 (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide?
The IUPAC name of (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide (CID 71720680) is (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide is O=C(/C=C/C(=O)c1cccc2c1CCCC2)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide?
The InChIKey is UKRBMNSYRJZDPZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H21NO2/c23-20(19-12-6-10-17-9-4-5-11-18(17)19)13-14-21(24)22-15-16-7-2-1-3-8-16/h1-3,6-8,10,12-14H,4-5,9,11,15H2,(H,22,24)/b14-13+.
What are the key properties of (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide?
(E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide has a molecular weight of 319.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yl)but-2-enamide is sourced from PubChem (CID 71720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).