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

C22H26N2O — CID 10065496

IUPAC(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O/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,6-7,14-18H2,(H,23,25)/b13-12+
InChIKeyGQPJBOOQHWEOKT-OUKQBFOZSA-N
MW334.46 g/mol
LogP3.65
Rot. Bonds7

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

(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide (PubChem CID 10065496) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide
PubChem CID10065496
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O/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,6-7,14-18H2,(H,23,25)/b13-12+
InChIKeyGQPJBOOQHWEOKT-OUKQBFOZSA-N
XLogP3.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide (CID 10065496) is (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCCN1CCc2ccccc2C1.
What is the InChIKey of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide?
The InChIKey is GQPJBOOQHWEOKT-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H26N2O/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,6-7,14-18H2,(H,23,25)/b13-12+.
What are the key properties of (E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide?
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide has a molecular weight of 334.46 g/mol, XLogP of 3.65, 7 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)butyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 10065496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).