N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide

C23H25N3O5 — CID 59706613

IUPACN-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2=NNC(=O)CC2)cc1)NCCc1ccc(OC[C@@H]2CO2)cc1
InChIInChI=1S/C23H25N3O5/c27-22-10-9-21(25-26-22)17-3-7-19(8-4-17)31-15-23(28)24-12-11-16-1-5-18(6-2-16)29-13-20-14-30-20/h1-8,20H,9-15H2,(H,24,28)(H,26,27)/t20-/m1/s1
InChIKeyDAKWHDHDCHZDFV-HXUWFJFHSA-N
MW423.47 g/mol
LogP1.82
Rot. Bonds10

About N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide

N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide (PubChem CID 59706613) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
PubChem CID59706613
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2=NNC(=O)CC2)cc1)NCCc1ccc(OC[C@@H]2CO2)cc1
InChIInChI=1S/C23H25N3O5/c27-22-10-9-21(25-26-22)17-3-7-19(8-4-17)31-15-23(28)24-12-11-16-1-5-18(6-2-16)29-13-20-14-30-20/h1-8,20H,9-15H2,(H,24,28)(H,26,27)/t20-/m1/s1
InChIKeyDAKWHDHDCHZDFV-HXUWFJFHSA-N
XLogP1.82
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]ethyl]acetamide
CID 70613417
tert-butyl N-[2-[[2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetyl]amino]ethyl]carbamate
CID 14884400
3-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 141093047
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide
CID 11518997
2-[2-methyl-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetic acid
CID 71056362
3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 143275678
N-[2-(4-aminophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 39384693
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632440
2-methoxyethyl N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamate
CID 12805018
trimethoxy-[3-[4-(oxiran-2-ylmethoxy)phenyl]propyl]silane
CID 139921283
2-(4-fluorophenoxy)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 110790579

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
The IUPAC name of N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide (CID 59706613) is N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide.
What is the SMILES notation for N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
The canonical SMILES for N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide is O=C(COc1ccc(C2=NNC(=O)CC2)cc1)NCCc1ccc(OC[C@@H]2CO2)cc1.
What is the InChIKey of N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
The InChIKey is DAKWHDHDCHZDFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-22-10-9-21(25-26-22)17-3-7-19(8-4-17)31-15-23(28)24-12-11-16-1-5-18(6-2-16)29-13-20-14-30-20/h1-8,20H,9-15H2,(H,24,28)(H,26,27)/t20-/m1/s1.
What are the key properties of N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide?
N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide has a molecular weight of 423.47 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide is sourced from PubChem (CID 59706613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).