6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide

C28H27ClN4O4 — CID 25218736

IUPAC6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C28H27ClN4O4/c1-35-25-14-12-23(28(33-25)36-2)26-22(27(34)30-15-16-37-21-9-4-3-5-10-21)11-13-24(32-26)31-18-19-7-6-8-20(29)17-19/h3-14,17H,15-16,18H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyVVUBACWATYILLD-UHFFFAOYSA-N
MW519.00 g/mol
LogP5.24
Rot. Bonds11

About 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide

6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 25218736) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID25218736
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C28H27ClN4O4/c1-35-25-14-12-23(28(33-25)36-2)26-22(27(34)30-15-16-37-21-9-4-3-5-10-21)11-13-24(32-26)31-18-19-7-6-8-20(29)17-19/h3-14,17H,15-16,18H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyVVUBACWATYILLD-UHFFFAOYSA-N
XLogP5.24
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 25218736) is 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide is COc1ccc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1.
What is the InChIKey of 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is VVUBACWATYILLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-35-25-14-12-23(28(33-25)36-2)26-22(27(34)30-15-16-37-21-9-4-3-5-10-21)11-13-24(32-26)31-18-19-7-6-8-20(29)17-19/h3-14,17H,15-16,18H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 519.00 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methylamino]-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 25218736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).