N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide

C22H20BrClN2O4 — CID 58390501

IUPACN-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(CN(C(C)=O)c2ccc(Br)nc2Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20BrClN2O4/c1-14(27)26(13-15-12-18(28-2)8-10-20(15)29-3)19-9-11-21(23)25-22(19)30-17-6-4-16(24)5-7-17/h4-12H,13H2,1-3H3
InChIKeyMFDJDMKYRPQVPB-UHFFFAOYSA-N
MW491.77 g/mol
LogP5.86
Rot. Bonds7

About N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide

N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide (PubChem CID 58390501) has the molecular formula C22H20BrClN2O4 and a molecular weight of 491.77 g/mol. Its IUPAC name is N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
PubChem CID58390501
Molecular FormulaC22H20BrClN2O4
Molecular Weight491.77 g/mol
Exact Mass490.03
IUPAC NameN-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(CN(C(C)=O)c2ccc(Br)nc2Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20BrClN2O4/c1-14(27)26(13-15-12-18(28-2)8-10-20(15)29-3)19-9-11-21(23)25-22(19)30-17-6-4-16(24)5-7-17/h4-12H,13H2,1-3H3
InChIKeyMFDJDMKYRPQVPB-UHFFFAOYSA-N
XLogP5.86
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.77
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide (CID 58390501) is N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide is COc1ccc(OC)c(CN(C(C)=O)c2ccc(Br)nc2Oc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The InChIKey is MFDJDMKYRPQVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O4/c1-14(27)26(13-15-12-18(28-2)8-10-20(15)29-3)19-9-11-21(23)25-22(19)30-17-6-4-16(24)5-7-17/h4-12H,13H2,1-3H3.
What are the key properties of N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide has a molecular weight of 491.77 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 58390501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).