N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide

C23H31N3O5 — CID 110562777

IUPACN-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C23H31N3O5/c1-15(2)31-12-11-26-22(29)20(18-6-8-19(9-7-18)24-16(3)28)21(23(26)30)25-10-4-5-17(13-25)14-27/h6-9,15,17,27H,4-5,10-14H2,1-3H3,(H,24,28)
InChIKeyCRHLPUFEJMAROE-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.85
Rot. Bonds8

About N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide

N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110562777) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
PubChem CID110562777
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC NameN-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C23H31N3O5/c1-15(2)31-12-11-26-22(29)20(18-6-8-19(9-7-18)24-16(3)28)21(23(26)30)25-10-4-5-17(13-25)14-27/h6-9,15,17,27H,4-5,10-14H2,1-3H3,(H,24,28)
InChIKeyCRHLPUFEJMAROE-UHFFFAOYSA-N
XLogP1.85
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110556618
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110556296
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782
N-[4-[1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563090
N-[4-[4-(2,6-dimethylmorpholin-4-yl)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562731
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
N-[4-[1-(2-methylpropyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-3-yl]phenyl]acetamide
CID 110562964
N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562585
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide (CID 110562777) is N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is CRHLPUFEJMAROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15(2)31-12-11-26-22(29)20(18-6-8-19(9-7-18)24-16(3)28)21(23(26)30)25-10-4-5-17(13-25)14-27/h6-9,15,17,27H,4-5,10-14H2,1-3H3,(H,24,28).
What are the key properties of N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide?
N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 429.52 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).