2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide

C23H28N4O2 — CID 147972087

IUPAC2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIInChI=1S/C23H28N4O2/c1-4-5-14-27(3)16-18-15-25-26-22(18)17-10-12-19(13-11-17)29-21-9-7-6-8-20(21)23(28)24-2/h6-13,15H,4-5,14,16H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyIRNSDOACEJMRKG-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.46
Rot. Bonds9

About 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide

2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide (PubChem CID 147972087) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide
PubChem CID147972087
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIInChI=1S/C23H28N4O2/c1-4-5-14-27(3)16-18-15-25-26-22(18)17-10-12-19(13-11-17)29-21-9-7-6-8-20(21)23(28)24-2/h6-13,15H,4-5,14,16H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyIRNSDOACEJMRKG-UHFFFAOYSA-N
XLogP4.46
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide?
The IUPAC name of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide (CID 147972087) is 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide is CCCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccccc2C(=O)NC)cc1.
What is the InChIKey of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide?
The InChIKey is IRNSDOACEJMRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-5-14-27(3)16-18-15-25-26-22(18)17-10-12-19(13-11-17)29-21-9-7-6-8-20(21)23(28)24-2/h6-13,15H,4-5,14,16H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide?
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide has a molecular weight of 392.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 147972087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).