N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide

C28H35N3O5 — CID 55429841

IUPACN-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide
SMILESCCCOc1ccc(CN(CCC)C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1OCC
InChIInChI=1S/C28H35N3O5/c1-4-16-30(21-22-12-14-25(36-18-5-2)26(20-22)34-6-3)28(33)24-13-15-27(32)31(29-24)17-19-35-23-10-8-7-9-11-23/h7-15,20H,4-6,16-19,21H2,1-3H3
InChIKeyPYBGZVLLXNYYBI-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.56
Rot. Bonds14

About N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide

N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide (PubChem CID 55429841) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide
PubChem CID55429841
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC NameN-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide
SMILESCCCOc1ccc(CN(CCC)C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1OCC
InChIInChI=1S/C28H35N3O5/c1-4-16-30(21-22-12-14-25(36-18-5-2)26(20-22)34-6-3)28(33)24-13-15-27(32)31(29-24)17-19-35-23-10-8-7-9-11-23/h7-15,20H,4-6,16-19,21H2,1-3H3
InChIKeyPYBGZVLLXNYYBI-UHFFFAOYSA-N
XLogP4.56
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide?
The IUPAC name of N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide (CID 55429841) is N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide?
The canonical SMILES for N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide is CCCOc1ccc(CN(CCC)C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide?
The InChIKey is PYBGZVLLXNYYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-4-16-30(21-22-12-14-25(36-18-5-2)26(20-22)34-6-3)28(33)24-13-15-27(32)31(29-24)17-19-35-23-10-8-7-9-11-23/h7-15,20H,4-6,16-19,21H2,1-3H3.
What are the key properties of N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide?
N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 4.56, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-propoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)-N-propylpyridazine-3-carboxamide is sourced from PubChem (CID 55429841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).