N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide

C28H35N7O4 — CID 162223075

IUPACN-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(O)c(-c2ccnn2C)c1.CC(=O)Nc1ccc(OCCN(C)C)c(-c2ccnn2C)c1
InChIInChI=1S/C16H22N4O2.C12H13N3O2/c1-12(21)18-13-5-6-16(22-10-9-19(2)3)14(11-13)15-7-8-17-20(15)4;1-8(16)14-9-3-4-12(17)10(7-9)11-5-6-13-15(11)2/h5-8,11H,9-10H2,1-4H3,(H,18,21);3-7,17H,1-2H3,(H,14,16)
InChIKeyZUJWBBKWYOHREX-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.74
Rot. Bonds8

About N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide

N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide (PubChem CID 162223075) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide
PubChem CID162223075
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(O)c(-c2ccnn2C)c1.CC(=O)Nc1ccc(OCCN(C)C)c(-c2ccnn2C)c1
InChIInChI=1S/C16H22N4O2.C12H13N3O2/c1-12(21)18-13-5-6-16(22-10-9-19(2)3)14(11-13)15-7-8-17-20(15)4;1-8(16)14-9-3-4-12(17)10(7-9)11-5-6-13-15(11)2/h5-8,11H,9-10H2,1-4H3,(H,18,21);3-7,17H,1-2H3,(H,14,16)
InChIKeyZUJWBBKWYOHREX-UHFFFAOYSA-N
XLogP3.74
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide (CID 162223075) is N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide is CC(=O)Nc1ccc(O)c(-c2ccnn2C)c1.CC(=O)Nc1ccc(OCCN(C)C)c(-c2ccnn2C)c1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide?
The InChIKey is ZUJWBBKWYOHREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C12H13N3O2/c1-12(21)18-13-5-6-16(22-10-9-19(2)3)14(11-13)15-7-8-17-20(15)4;1-8(16)14-9-3-4-12(17)10(7-9)11-5-6-13-15(11)2/h5-8,11H,9-10H2,1-4H3,(H,18,21);3-7,17H,1-2H3,(H,14,16).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide?
N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide has a molecular weight of 533.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 162223075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).