N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide

C21H18N2O2 — CID 166419736

IUPACN-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2ccccc2C#Cc2ccccc2)C1
InChIInChI=1S/C21H18N2O2/c1-2-20(24)23-14-18(15-23)21(25)22-19-11-7-6-10-17(19)13-12-16-8-4-3-5-9-16/h2-11,18H,1,14-15H2,(H,22,25)
InChIKeyUMSLVOYVMVBBTQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.67
Rot. Bonds3

About N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide

N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166419736) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166419736
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC NameN-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2ccccc2C#Cc2ccccc2)C1
InChIInChI=1S/C21H18N2O2/c1-2-20(24)23-14-18(15-23)21(25)22-19-11-7-6-10-17(19)13-12-16-8-4-3-5-9-16/h2-11,18H,1,14-15H2,(H,22,25)
InChIKeyUMSLVOYVMVBBTQ-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.67
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

4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
CID 111566379
N-(4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylazetidine-3-carboxamide
CID 170709743
N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 166420523
N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 177358826
N-(2-iodophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166311766
1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 154837172
(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
N-(2-oxo-1H-quinolin-8-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167809419
benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678534
N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420536
N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 167941092

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide (CID 166419736) is N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)Nc2ccccc2C#Cc2ccccc2)C1.
What is the InChIKey of N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is UMSLVOYVMVBBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-20(24)23-14-18(15-23)21(25)22-19-11-7-6-10-17(19)13-12-16-8-4-3-5-9-16/h2-11,18H,1,14-15H2,(H,22,25).
What are the key properties of N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide?
N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166419736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).