N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide

C21H22N2O — CID 71960612

IUPACN-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
SMILESCN(CC#CCNC(=O)C=Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22N2O/c1-23(18-20-12-6-3-7-13-20)17-9-8-16-22-21(24)15-14-19-10-4-2-5-11-19/h2-7,10-15H,16-18H2,1H3,(H,22,24)
InChIKeyIZQOSXKFBLNBJO-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.95
Rot. Bonds6

About N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide

N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide (PubChem CID 71960612) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
PubChem CID71960612
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
SMILESCN(CC#CCNC(=O)C=Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22N2O/c1-23(18-20-12-6-3-7-13-20)17-9-8-16-22-21(24)15-14-19-10-4-2-5-11-19/h2-7,10-15H,16-18H2,1H3,(H,22,24)
InChIKeyIZQOSXKFBLNBJO-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide (CID 71960612) is N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide is CN(CC#CCNC(=O)C=Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide?
The InChIKey is IZQOSXKFBLNBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-23(18-20-12-6-3-7-13-20)17-9-8-16-22-21(24)15-14-19-10-4-2-5-11-19/h2-7,10-15H,16-18H2,1H3,(H,22,24).
What are the key properties of N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide?
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide has a molecular weight of 318.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71960612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).