N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C26H37N3O3 — CID 110563129

IUPACN-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C26H37N3O3/c1-4-5-6-7-8-9-17-29-25(31)23(21-12-14-22(15-13-21)27-20(3)30)24(26(29)32)28-16-10-11-19(2)18-28/h12-15,19H,4-11,16-18H2,1-3H3,(H,27,30)
InChIKeyISIGUTNUKWMHCX-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.82
Rot. Bonds10

About N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563129) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563129
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC NameN-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C26H37N3O3/c1-4-5-6-7-8-9-17-29-25(31)23(21-12-14-22(15-13-21)27-20(3)30)24(26(29)32)28-16-10-11-19(2)18-28/h12-15,19H,4-11,16-18H2,1-3H3,(H,27,30)
InChIKeyISIGUTNUKWMHCX-UHFFFAOYSA-N
XLogP4.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669
N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562585
N-[4-[1-ethyl-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562647
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562777
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562378
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
N-[4-[1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563090
N-[4-[1-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563569

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563129) is N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCCCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is ISIGUTNUKWMHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-4-5-6-7-8-9-17-29-25(31)23(21-12-14-22(15-13-21)27-20(3)30)24(26(29)32)28-16-10-11-19(2)18-28/h12-15,19H,4-11,16-18H2,1-3H3,(H,27,30).
What are the key properties of N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 439.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).