N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

C26H33N3O3 — CID 163338350

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESO=C(CC1COc2ccccc2NC1=O)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H33N3O3/c30-25(18-22-19-32-24-10-5-4-9-23(24)28-26(22)31)27-13-6-14-29-15-11-21(12-16-29)17-20-7-2-1-3-8-20/h1-5,7-10,21-22H,6,11-19H2,(H,27,30)(H,28,31)
InChIKeyDBTBSZOHAFKWQT-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.48
Rot. Bonds8

About N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (PubChem CID 163338350) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
PubChem CID163338350
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESO=C(CC1COc2ccccc2NC1=O)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H33N3O3/c30-25(18-22-19-32-24-10-5-4-9-23(24)28-26(22)31)27-13-6-14-29-15-11-21(12-16-29)17-20-7-2-1-3-8-20/h1-5,7-10,21-22H,6,11-19H2,(H,27,30)(H,28,31)
InChIKeyDBTBSZOHAFKWQT-UHFFFAOYSA-N
XLogP3.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)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-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881656
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338819
3-(4-benzylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016578
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
N-[4-(4-benzylpiperidin-1-yl)butyl]morpholine-3-carboxamide
CID 119883692
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515072
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (CID 163338350) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is O=C(CC1COc2ccccc2NC1=O)NCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The InChIKey is DBTBSZOHAFKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-25(18-22-19-32-24-10-5-4-9-23(24)28-26(22)31)27-13-6-14-29-15-11-21(12-16-29)17-20-7-2-1-3-8-20/h1-5,7-10,21-22H,6,11-19H2,(H,27,30)(H,28,31).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is sourced from PubChem (CID 163338350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).