N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide

C26H32N4O3 — CID 50815798

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
SMILESCn1c(=O)c(=O)n(CCC(=O)NCCN2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-28-22-9-5-6-10-23(22)30(26(33)25(28)32)17-13-24(31)27-14-18-29-15-11-21(12-16-29)19-20-7-3-2-4-8-20/h2-10,21H,11-19H2,1H3,(H,27,31)
InChIKeyOEACWULVWCWEEM-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.16
Rot. Bonds8

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide (PubChem CID 50815798) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
PubChem CID50815798
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
SMILESCn1c(=O)c(=O)n(CCC(=O)NCCN2CCC(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-28-22-9-5-6-10-23(22)30(26(33)25(28)32)17-13-24(31)27-14-18-29-15-11-21(12-16-29)19-20-7-3-2-4-8-20/h2-10,21H,11-19H2,1H3,(H,27,31)
InChIKeyOEACWULVWCWEEM-UHFFFAOYSA-N
XLogP2.16
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016578
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
N-(3-methylbutyl)-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815586
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 46372473
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 46375691
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-phenylethyl)propanamide
CID 16590260
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-[(3-fluorophenyl)methyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815571
N-(4-acetamidophenyl)-3-(4-benzylpiperidin-1-yl)propanamide
CID 109032583
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515072

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide (CID 50815798) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide is Cn1c(=O)c(=O)n(CCC(=O)NCCN2CCC(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
The InChIKey is OEACWULVWCWEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-28-22-9-5-6-10-23(22)30(26(33)25(28)32)17-13-24(31)27-14-18-29-15-11-21(12-16-29)19-20-7-3-2-4-8-20/h2-10,21H,11-19H2,1H3,(H,27,31).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide has a molecular weight of 448.57 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide is sourced from PubChem (CID 50815798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).