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

C25H31N3O3 — CID 20881656

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESO=C(CC1Oc2ccccc2NC1=O)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c29-24(18-23-25(30)27-21-9-4-5-10-22(21)31-23)26-13-6-14-28-15-11-20(12-16-28)17-19-7-2-1-3-8-19/h1-5,7-10,20,23H,6,11-18H2,(H,26,29)(H,27,30)
InChIKeyMQJUGJACEJSTEQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.24
Rot. Bonds8

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 20881656) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID20881656
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESO=C(CC1Oc2ccccc2NC1=O)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c29-24(18-23-25(30)27-21-9-4-5-10-22(21)31-23)26-13-6-14-28-15-11-20(12-16-28)17-19-7-2-1-3-8-19/h1-5,7-10,20,23H,6,11-18H2,(H,26,29)(H,27,30)
InChIKeyMQJUGJACEJSTEQ-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338350
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9473721
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667632
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8546401
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
N-benzyl-N-cyclopropyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42943383
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97496977

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 20881656) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is MQJUGJACEJSTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24(18-23-25(30)27-21-9-4-5-10-22(21)31-23)26-13-6-14-28-15-11-20(12-16-28)17-19-7-2-1-3-8-19/h1-5,7-10,20,23H,6,11-18H2,(H,26,29)(H,27,30).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 421.54 g/mol, XLogP of 3.24, 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-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 20881656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).