2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide

C25H31N3O2 — CID 19631449

IUPAC2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1
InChIInChI=1S/C25H31N3O2/c1-6-17(2)21-9-13-23(14-10-21)30-16-25(29)26-22-11-7-20(8-12-22)15-24-18(3)27-28(5)19(24)4/h7-14,17H,6,15-16H2,1-5H3,(H,26,29)
InChIKeyIUMMGBGSPRMTMW-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.16
Rot. Bonds8

About 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide

2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide (PubChem CID 19631449) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide
PubChem CID19631449
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1
InChIInChI=1S/C25H31N3O2/c1-6-17(2)21-9-13-23(14-10-21)30-16-25(29)26-22-11-7-20(8-12-22)15-24-18(3)27-28(5)19(24)4/h7-14,17H,6,15-16H2,1-5H3,(H,26,29)
InChIKeyIUMMGBGSPRMTMW-UHFFFAOYSA-N
XLogP5.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide
CID 959425
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-butoxyphenyl)acetamide
CID 9319776
N-(4-bromophenyl)-2-(4-butan-2-ylphenoxy)acetamide
CID 3431562
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[4-(dimethylamino)phenyl]acetamide
CID 918515
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2-methyltetrazol-5-yl)acetamide
CID 953421
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-methyltetrazol-5-yl)acetamide
CID 953422
2-(4-butan-2-ylphenoxy)-N-(4-heptoxyphenyl)acetamide
CID 4959333
N-[4-[2-(4-butan-2-ylanilino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 78904121
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671033

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide (CID 19631449) is 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide is CCC(C)c1ccc(OCC(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide?
The InChIKey is IUMMGBGSPRMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-6-17(2)21-9-13-23(14-10-21)30-16-25(29)26-22-11-7-20(8-12-22)15-24-18(3)27-28(5)19(24)4/h7-14,17H,6,15-16H2,1-5H3,(H,26,29).
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide?
2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19631449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).