methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide

C25H26N2O2 — CID 159102988

IUPACmethane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESC.CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1
InChIInChI=1S/C24H22N2O2.CH4/c1-18(26-19(2)27)16-21-11-8-20(9-12-21)10-13-22-14-15-24(25-17-22)28-23-6-4-3-5-7-23;/h3-9,11-12,14-15,17-18H,16H2,1-2H3,(H,26,27);1H4/t18-;/m0./s1
InChIKeyKDNCGAQCILRORD-FERBBOLQSA-N
MW386.50 g/mol
LogP4.98
Rot. Bonds5

About methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide

methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 159102988) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Namemethane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID159102988
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namemethane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESC.CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1
InChIInChI=1S/C24H22N2O2.CH4/c1-18(26-19(2)27)16-21-11-8-20(9-12-21)10-13-22-14-15-24(25-17-22)28-23-6-4-3-5-7-23;/h3-9,11-12,14-15,17-18H,16H2,1-2H3,(H,26,27);1H4/t18-;/m0./s1
InChIKeyKDNCGAQCILRORD-FERBBOLQSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 66635218
N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
N-[1-[4-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635291
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635520
N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635165
N-[1-[4-[2-[4-(oxetan-3-yloxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 56925028
N-(1-phenylpropan-2-yl)acetamide;toluene
CID 157258470

Frequently Asked Questions

What is the IUPAC name of methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide (CID 159102988) is methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide is C.CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1.
What is the InChIKey of methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is KDNCGAQCILRORD-FERBBOLQSA-N. The full InChI is InChI=1S/C24H22N2O2.CH4/c1-18(26-19(2)27)16-21-11-8-20(9-12-21)10-13-22-14-15-24(25-17-22)28-23-6-4-3-5-7-23;/h3-9,11-12,14-15,17-18H,16H2,1-2H3,(H,26,27);1H4/t18-;/m0./s1.
What are the key properties of methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide?
methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 159102988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).