N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide

C24H22Cl2N2O6 — CID 67030970

IUPACN-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide
SMILESCOc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C24H22Cl2N2O6/c1-32-21-9-8-16(20(29)10-17-18(25)12-28(31)13-19(17)26)23(24(21)33-2)34-14-22(30)27-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,30)
InChIKeyBUBCALVPRCXCJV-UHFFFAOYSA-N
MW505.35 g/mol
LogP3.76
Rot. Bonds10

About N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide

N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide (PubChem CID 67030970) has the molecular formula C24H22Cl2N2O6 and a molecular weight of 505.35 g/mol. Its IUPAC name is N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide
PubChem CID67030970
Molecular FormulaC24H22Cl2N2O6
Molecular Weight505.35 g/mol
Exact Mass504.09
IUPAC NameN-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide
SMILESCOc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C24H22Cl2N2O6/c1-32-21-9-8-16(20(29)10-17-18(25)12-28(31)13-19(17)26)23(24(21)33-2)34-14-22(30)27-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,30)
InChIKeyBUBCALVPRCXCJV-UHFFFAOYSA-N
XLogP3.76
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide?
The IUPAC name of N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide (CID 67030970) is N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide is COc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)c(OCC(=O)NCc2ccccc2)c1OC.
What is the InChIKey of N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide?
The InChIKey is BUBCALVPRCXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6/c1-32-21-9-8-16(20(29)10-17-18(25)12-28(31)13-19(17)26)23(24(21)33-2)34-14-22(30)27-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,30).
What are the key properties of N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide?
N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide has a molecular weight of 505.35 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)acetyl]-2,3-dimethoxyphenoxy]acetamide is sourced from PubChem (CID 67030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).