N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide

C25H29N3O4 — CID 648295

IUPACN-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCC1(C)Oc2ccc(C(=O)N3CCCCC3)cc2N(CC(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C25H29N3O4/c1-25(2)24(31)28(17-22(29)26-16-18-9-5-3-6-10-18)20-15-19(11-12-21(20)32-25)23(30)27-13-7-4-8-14-27/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3,(H,26,29)
InChIKeyWRPFBLATSDNBKH-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.13
Rot. Bonds5

About N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide

N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 648295) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID648295
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCC1(C)Oc2ccc(C(=O)N3CCCCC3)cc2N(CC(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C25H29N3O4/c1-25(2)24(31)28(17-22(29)26-16-18-9-5-3-6-10-18)20-15-19(11-12-21(20)32-25)23(30)27-13-7-4-8-14-27/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3,(H,26,29)
InChIKeyWRPFBLATSDNBKH-UHFFFAOYSA-N
XLogP3.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide (CID 648295) is N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide is CC1(C)Oc2ccc(C(=O)N3CCCCC3)cc2N(CC(=O)NCc2ccccc2)C1=O.
What is the InChIKey of N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is WRPFBLATSDNBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2)24(31)28(17-22(29)26-16-18-9-5-3-6-10-18)20-15-19(11-12-21(20)32-25)23(30)27-13-7-4-8-14-27/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3,(H,26,29).
What are the key properties of N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 435.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 648295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).