(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide

C22H22N2O — CID 56766035

IUPAC(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C22H22N2O/c25-22(13-12-19-8-2-1-3-9-19)23-15-6-7-16-24-17-14-20-10-4-5-11-21(20)18-24/h1-5,8-13H,14-18H2,(H,23,25)/b13-12+
InChIKeyWTBJAUYUSHUKGN-OUKQBFOZSA-N
MW330.43 g/mol
LogP2.88
Rot. Bonds4

About (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide

(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide (PubChem CID 56766035) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
PubChem CID56766035
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C22H22N2O/c25-22(13-12-19-8-2-1-3-9-19)23-15-6-7-16-24-17-14-20-10-4-5-11-21(20)18-24/h1-5,8-13H,14-18H2,(H,23,25)/b13-12+
InChIKeyWTBJAUYUSHUKGN-OUKQBFOZSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
CID 71792780
1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
CID 71792776
(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
CID 142124099
(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
CID 97455084
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
CID 71792770
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71792795
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
CID 71792825
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
CID 71960612
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 39614402

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide (CID 56766035) is (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC#CCN1CCc2ccccc2C1.
What is the InChIKey of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide?
The InChIKey is WTBJAUYUSHUKGN-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22N2O/c25-22(13-12-19-8-2-1-3-9-19)23-15-6-7-16-24-17-14-20-10-4-5-11-21(20)18-24/h1-5,8-13H,14-18H2,(H,23,25)/b13-12+.
What are the key properties of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide?
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide has a molecular weight of 330.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 56766035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).