3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C24H28N4O5 — CID 11503365

IUPAC3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H28N4O5/c1-5-18(15-29)32-20-12-17(23(30)25-22-10-11-28(4)26-22)13-21(14-20)33-19-8-6-16(7-9-19)24(31)27(2)3/h6-14,18,29H,5,15H2,1-4H3,(H,25,26,30)/t18-/m0/s1
InChIKeyAOQSPPONFAYRFL-SFHVURJKSA-N
MW452.51 g/mol
LogP3.32
Rot. Bonds9

About 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 11503365) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID11503365
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H28N4O5/c1-5-18(15-29)32-20-12-17(23(30)25-22-10-11-28(4)26-22)13-21(14-20)33-19-8-6-16(7-9-19)24(31)27(2)3/h6-14,18,29H,5,15H2,1-4H3,(H,25,26,30)/t18-/m0/s1
InChIKeyAOQSPPONFAYRFL-SFHVURJKSA-N
XLogP3.32
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 11503365) is 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is CC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is AOQSPPONFAYRFL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-5-18(15-29)32-20-12-17(23(30)25-22-10-11-28(4)26-22)13-21(14-20)33-19-8-6-16(7-9-19)24(31)27(2)3/h6-14,18,29H,5,15H2,1-4H3,(H,25,26,30)/t18-/m0/s1.
What are the key properties of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 452.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 11503365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).