N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

C21H24N2O — CID 123967910

IUPACN-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCNCc1ccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-16(23-17(2)24)14-20-10-6-18(7-11-20)4-5-19-8-12-21(13-9-19)15-22-3/h6-13,16,22H,14-15H2,1-3H3,(H,23,24)
InChIKeyPHZRKASDERHRLI-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.87
Rot. Bonds5

About N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 123967910) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID123967910
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC NameN-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCNCc1ccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-16(23-17(2)24)14-20-10-6-18(7-11-20)4-5-19-8-12-21(13-9-19)15-22-3/h6-13,16,22H,14-15H2,1-3H3,(H,23,24)
InChIKeyPHZRKASDERHRLI-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (CID 123967910) is N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is CNCc1ccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is PHZRKASDERHRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16(23-17(2)24)14-20-10-6-18(7-11-20)4-5-19-8-12-21(13-9-19)15-22-3/h6-13,16,22H,14-15H2,1-3H3,(H,23,24).
What are the key properties of N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 320.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123967910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).