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

C27H39N3O3 — CID 110563130

IUPACN-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C27H39N3O3/c1-5-6-7-8-9-10-15-30-26(32)24(22-11-13-23(14-12-22)28-21(4)31)25(27(30)33)29-17-19(2)16-20(3)18-29/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,28,31)
InChIKeyCHRGTYGYTPLTBB-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.06
Rot. Bonds10

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

N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563130) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563130
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C27H39N3O3/c1-5-6-7-8-9-10-15-30-26(32)24(22-11-13-23(14-12-22)28-21(4)31)25(27(30)33)29-17-19(2)16-20(3)18-29/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,28,31)
InChIKeyCHRGTYGYTPLTBB-UHFFFAOYSA-N
XLogP5.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.06
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'}

Analyze N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562357
N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562585
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577178
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562378
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559373
N-[4-[1-ethyl-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562647
N-[4-[4-(2,3-dihydroindol-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562565
N-[4-[4-(2,6-dimethylmorpholin-4-yl)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562731
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110581319

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563130) is N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCCCCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CC(C)CC(C)C2)C1=O.
What is the InChIKey of N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is CHRGTYGYTPLTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-5-6-7-8-9-10-15-30-26(32)24(22-11-13-23(14-12-22)28-21(4)31)25(27(30)33)29-17-19(2)16-20(3)18-29/h11-14,19-20H,5-10,15-18H2,1-4H3,(H,28,31).
What are the key properties of N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 453.63 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).