N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide

C21H22N2O — CID 90429558

IUPACN-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(C3CC3)cn2)cc1
InChIInChI=1S/C21H22N2O/c1-15(23-16(2)24)13-18-5-3-17(4-6-18)7-11-21-12-10-20(14-22-21)19-8-9-19/h3-6,10,12,14-15,19H,8-9,13H2,1-2H3,(H,23,24)
InChIKeyRVPSFRWKOKYCJT-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.43
Rot. Bonds4

About N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429558) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429558
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC NameN-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(C3CC3)cn2)cc1
InChIInChI=1S/C21H22N2O/c1-15(23-16(2)24)13-18-5-3-17(4-6-18)7-11-21-12-10-20(14-22-21)19-8-9-19/h3-6,10,12,14-15,19H,8-9,13H2,1-2H3,(H,23,24)
InChIKeyRVPSFRWKOKYCJT-UHFFFAOYSA-N
XLogP3.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide (CID 90429558) is N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(C3CC3)cn2)cc1.
What is the InChIKey of N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is RVPSFRWKOKYCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15(23-16(2)24)13-18-5-3-17(4-6-18)7-11-21-12-10-20(14-22-21)19-8-9-19/h3-6,10,12,14-15,19H,8-9,13H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 318.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).