N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide

C25H34N4O3 — CID 50846272

IUPACN-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide
SMILESCC1CCN(C2=CC(=O)N(c3ccc(C(=O)NCCN4CCCCCC4)cc3)C2=O)CC1
InChIInChI=1S/C25H34N4O3/c1-19-10-15-28(16-11-19)22-18-23(30)29(25(22)32)21-8-6-20(7-9-21)24(31)26-12-17-27-13-4-2-3-5-14-27/h6-9,18-19H,2-5,10-17H2,1H3,(H,26,31)
InChIKeyAJUGDLBOXPDDTH-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.78
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide

N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide (PubChem CID 50846272) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide
PubChem CID50846272
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide
SMILESCC1CCN(C2=CC(=O)N(c3ccc(C(=O)NCCN4CCCCCC4)cc3)C2=O)CC1
InChIInChI=1S/C25H34N4O3/c1-19-10-15-28(16-11-19)22-18-23(30)29(25(22)32)21-8-6-20(7-9-21)24(31)26-12-17-27-13-4-2-3-5-14-27/h6-9,18-19H,2-5,10-17H2,1H3,(H,26,31)
InChIKeyAJUGDLBOXPDDTH-UHFFFAOYSA-N
XLogP2.78
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide 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

4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]benzamide
CID 95053000
4-(2,5-dioxo-3-piperidin-1-ylpyrrol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50845783
4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide
CID 50845693
4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 50846335
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 168519610
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
4-ethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237098
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103764080
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
4-(4-methylpiperidin-1-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 46951890

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide (CID 50846272) is N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide is CC1CCN(C2=CC(=O)N(c3ccc(C(=O)NCCN4CCCCCC4)cc3)C2=O)CC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide?
The InChIKey is AJUGDLBOXPDDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19-10-15-28(16-11-19)22-18-23(30)29(25(22)32)21-8-6-20(7-9-21)24(31)26-12-17-27-13-4-2-3-5-14-27/h6-9,18-19H,2-5,10-17H2,1H3,(H,26,31).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide?
N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide has a molecular weight of 438.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide is sourced from PubChem (CID 50846272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).