1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone

C26H29N3O3 — CID 3101738

IUPAC1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone
SMILESCCN(CC)Cc1cc(C2N(C(C)=O)c3cccc4cccc(c34)N2C(C)=O)ccc1O
InChIInChI=1S/C26H29N3O3/c1-5-27(6-2)16-21-15-20(13-14-24(21)32)26-28(17(3)30)22-11-7-9-19-10-8-12-23(25(19)22)29(26)18(4)31/h7-15,26,32H,5-6,16H2,1-4H3
InChIKeyMVBVFZLFLNPLHP-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.81
Rot. Bonds5

About 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone

1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone (PubChem CID 3101738) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone
PubChem CID3101738
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone
SMILESCCN(CC)Cc1cc(C2N(C(C)=O)c3cccc4cccc(c34)N2C(C)=O)ccc1O
InChIInChI=1S/C26H29N3O3/c1-5-27(6-2)16-21-15-20(13-14-24(21)32)26-28(17(3)30)22-11-7-9-19-10-8-12-23(25(19)22)29(26)18(4)31/h7-15,26,32H,5-6,16H2,1-4H3
InChIKeyMVBVFZLFLNPLHP-UHFFFAOYSA-N
XLogP4.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone (CID 3101738) is 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone is CCN(CC)Cc1cc(C2N(C(C)=O)c3cccc4cccc(c34)N2C(C)=O)ccc1O.
What is the InChIKey of 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone?
The InChIKey is MVBVFZLFLNPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-5-27(6-2)16-21-15-20(13-14-24(21)32)26-28(17(3)30)22-11-7-9-19-10-8-12-23(25(19)22)29(26)18(4)31/h7-15,26,32H,5-6,16H2,1-4H3.
What are the key properties of 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone?
1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone has a molecular weight of 431.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-2-[3-(diethylaminomethyl)-4-hydroxyphenyl]-2H-perimidin-1-yl]ethanone is sourced from PubChem (CID 3101738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).