N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate

C21H30N2O2 — CID 145496412

IUPACN-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate
SMILESC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cn1)C1CCCCC1.O.[H][H]
InChIInChI=1S/C21H26N2O.H2O.H2/c1-16(17-8-4-2-5-9-17)23-21(24)14-20-13-12-19(15-22-20)18-10-6-3-7-11-18;;/h3,6-7,10-13,15-17H,2,4-5,8-9,14H2,1H3,(H,23,24);1H2;1H/t16-;;/m1../s1
InChIKeyXABJXGJVOOZAQE-GGMCWBHBSA-N
MW342.48 g/mol
LogP3.80
Rot. Bonds5

About N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate

N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate (PubChem CID 145496412) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate
PubChem CID145496412
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate
SMILESC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cn1)C1CCCCC1.O.[H][H]
InChIInChI=1S/C21H26N2O.H2O.H2/c1-16(17-8-4-2-5-9-17)23-21(24)14-20-13-12-19(15-22-20)18-10-6-3-7-11-18;;/h3,6-7,10-13,15-17H,2,4-5,8-9,14H2,1H3,(H,23,24);1H2;1H/t16-;;/m1../s1
InChIKeyXABJXGJVOOZAQE-GGMCWBHBSA-N
XLogP3.80
TPSA73.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate (CID 145496412) is N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate is C[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cn1)C1CCCCC1.O.[H][H].
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate?
The InChIKey is XABJXGJVOOZAQE-GGMCWBHBSA-N. The full InChI is InChI=1S/C21H26N2O.H2O.H2/c1-16(17-8-4-2-5-9-17)23-21(24)14-20-13-12-19(15-22-20)18-10-6-3-7-11-18;;/h3,6-7,10-13,15-17H,2,4-5,8-9,14H2,1H3,(H,23,24);1H2;1H/t16-;;/m1../s1.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate?
N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate has a molecular weight of 342.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate is sourced from PubChem (CID 145496412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).