2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one

C23H25N3O3 — CID 71730269

IUPAC2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one
SMILESCc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O
InChIInChI=1S/C23H25N3O3/c1-17-11-19(14-25(2)3)9-10-21(17)22(27)15-26-23(28)12-20(13-24-26)29-16-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3
InChIKeyDHFJGWKDFMSSAN-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.08
Rot. Bonds8

About 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one

2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one (PubChem CID 71730269) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one
PubChem CID71730269
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one
SMILESCc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O
InChIInChI=1S/C23H25N3O3/c1-17-11-19(14-25(2)3)9-10-21(17)22(27)15-26-23(28)12-20(13-24-26)29-16-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3
InChIKeyDHFJGWKDFMSSAN-UHFFFAOYSA-N
XLogP3.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one?
The IUPAC name of 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one (CID 71730269) is 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one.
What is the SMILES notation for 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one?
The canonical SMILES for 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one is Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O.
What is the InChIKey of 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one?
The InChIKey is DHFJGWKDFMSSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17-11-19(14-25(2)3)9-10-21(17)22(27)15-26-23(28)12-20(13-24-26)29-16-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3.
What are the key properties of 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one?
2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one has a molecular weight of 391.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one is sourced from PubChem (CID 71730269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).