N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid

C27H33N3O6S — CID 25100013

IUPACN-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C26H29N3O3.CH4O3S/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29;1-5(2,3)4/h1-11,20H,12-19H2,(H,28,30);1H3,(H,2,3,4)
InChIKeyJGSYRKUPDSSTCB-UHFFFAOYSA-N
MW527.64 g/mol
LogP2.82
Rot. Bonds9

About N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid

N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid (PubChem CID 25100013) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid.

Molecular Properties

Compound NameN-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid
PubChem CID25100013
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC NameN-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C26H29N3O3.CH4O3S/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29;1-5(2,3)4/h1-11,20H,12-19H2,(H,28,30);1H3,(H,2,3,4)
InChIKeyJGSYRKUPDSSTCB-UHFFFAOYSA-N
XLogP2.82
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid?
The IUPAC name of N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid (CID 25100013) is N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid.
What is the SMILES notation for N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid?
The canonical SMILES for N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid is CS(=O)(=O)O.O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid?
The InChIKey is JGSYRKUPDSSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.CH4O3S/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29;1-5(2,3)4/h1-11,20H,12-19H2,(H,28,30);1H3,(H,2,3,4).
What are the key properties of N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid?
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid has a molecular weight of 527.64 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid is sourced from PubChem (CID 25100013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).