2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate

C27H32N2O6S — CID 89100639

IUPAC2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate
SMILESCOc1ccc(OCCOS(C)(=O)=O)c(CN(C(C)=O)c2cccnc2Cc2cccc(C)c2C)c1
InChIInChI=1S/C27H32N2O6S/c1-19-8-6-9-22(20(19)2)17-25-26(10-7-13-28-25)29(21(3)30)18-23-16-24(33-4)11-12-27(23)34-14-15-35-36(5,31)32/h6-13,16H,14-15,17-18H2,1-5H3
InChIKeyQKWXZEYVRKISJM-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.21
Rot. Bonds11

About 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate

2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate (PubChem CID 89100639) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate
PubChem CID89100639
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate
SMILESCOc1ccc(OCCOS(C)(=O)=O)c(CN(C(C)=O)c2cccnc2Cc2cccc(C)c2C)c1
InChIInChI=1S/C27H32N2O6S/c1-19-8-6-9-22(20(19)2)17-25-26(10-7-13-28-25)29(21(3)30)18-23-16-24(33-4)11-12-27(23)34-14-15-35-36(5,31)32/h6-13,16H,14-15,17-18H2,1-5H3
InChIKeyQKWXZEYVRKISJM-UHFFFAOYSA-N
XLogP4.21
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
CID 44622012
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]-N-[2-[(4-methoxyphenyl)methyl]-3-pyridinyl]acetamide
CID 70919054
N-[2-[(4-chlorophenyl)methyl]-3-pyridinyl]-N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
CID 89100637
N-[(2-ethoxy-5-methoxyphenyl)methyl]-N-[2-(5-fluorocyclopenta-1,4-dien-1-yl)oxy-3-pyridinyl]acetamide
CID 91408389
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 159302896
N-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[[2-(furan-2-ylmethoxy)-5-methoxyphenyl]methyl]acetamide
CID 91567062
[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate
CID 174724479
N-[(2,5-dimethoxyphenyl)methyl]-N-(2,6-dimethyl-3-pyridinyl)acetamide
CID 143936412
[2-[(2,5-dimethoxyphenyl)methyl]-3-pyridinyl]methanol
CID 10658939
4-methoxy-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981695
N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 139823912
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate (CID 89100639) is 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate is COc1ccc(OCCOS(C)(=O)=O)c(CN(C(C)=O)c2cccnc2Cc2cccc(C)c2C)c1.
What is the InChIKey of 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate?
The InChIKey is QKWXZEYVRKISJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-19-8-6-9-22(20(19)2)17-25-26(10-7-13-28-25)29(21(3)30)18-23-16-24(33-4)11-12-27(23)34-14-15-35-36(5,31)32/h6-13,16H,14-15,17-18H2,1-5H3.
What are the key properties of 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate?
2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate has a molecular weight of 512.63 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate is sourced from PubChem (CID 89100639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).