N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide

C26H33ClN4O5 — CID 15016333

IUPACN-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
SMILESCC1CC(=O)NN=C1c1ccc(OCC(=O)NCC(C)(C)NCC(O)COc2ccccc2Cl)cc1
InChIInChI=1S/C26H33ClN4O5/c1-17-12-23(33)30-31-25(17)18-8-10-20(11-9-18)35-15-24(34)28-16-26(2,3)29-13-19(32)14-36-22-7-5-4-6-21(22)27/h4-11,17,19,29,32H,12-16H2,1-3H3,(H,28,34)(H,30,33)
InChIKeyFRVLFLBCZUQALH-UHFFFAOYSA-N
MW517.03 g/mol
LogP2.50
Rot. Bonds12

About N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide

N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide (PubChem CID 15016333) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
PubChem CID15016333
Molecular FormulaC26H33ClN4O5
Molecular Weight517.03 g/mol
Exact Mass516.21
IUPAC NameN-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
SMILESCC1CC(=O)NN=C1c1ccc(OCC(=O)NCC(C)(C)NCC(O)COc2ccccc2Cl)cc1
InChIInChI=1S/C26H33ClN4O5/c1-17-12-23(33)30-31-25(17)18-8-10-20(11-9-18)35-15-24(34)28-16-26(2,3)29-13-19(32)14-36-22-7-5-4-6-21(22)27/h4-11,17,19,29,32H,12-16H2,1-3H3,(H,28,34)(H,30,33)
InChIKeyFRVLFLBCZUQALH-UHFFFAOYSA-N
XLogP2.50
TPSA121.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
The IUPAC name of N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide (CID 15016333) is N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide.
What is the SMILES notation for N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
The canonical SMILES for N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide is CC1CC(=O)NN=C1c1ccc(OCC(=O)NCC(C)(C)NCC(O)COc2ccccc2Cl)cc1.
What is the InChIKey of N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
The InChIKey is FRVLFLBCZUQALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O5/c1-17-12-23(33)30-31-25(17)18-8-10-20(11-9-18)35-15-24(34)28-16-26(2,3)29-13-19(32)14-36-22-7-5-4-6-21(22)27/h4-11,17,19,29,32H,12-16H2,1-3H3,(H,28,34)(H,30,33).
What are the key properties of N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide has a molecular weight of 517.03 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide is sourced from PubChem (CID 15016333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).