N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C25H31N3O3 — CID 22513002

IUPACN-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2O1
InChIInChI=1S/C25H31N3O3/c1-19-17-28(22-9-5-6-10-23(22)31-19)25(30)12-11-24(29)26-21-13-15-27(16-14-21)18-20-7-3-2-4-8-20/h2-10,19,21H,11-18H2,1H3,(H,26,29)
InChIKeyUTYFITKPPJFLEB-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.36
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22513002) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22513002
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2O1
InChIInChI=1S/C25H31N3O3/c1-19-17-28(22-9-5-6-10-23(22)31-19)25(30)12-11-24(29)26-21-13-15-27(16-14-21)18-20-7-3-2-4-8-20/h2-10,19,21H,11-18H2,1H3,(H,26,29)
InChIKeyUTYFITKPPJFLEB-UHFFFAOYSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22513002) is N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2O1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is UTYFITKPPJFLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19-17-28(22-9-5-6-10-23(22)31-19)25(30)12-11-24(29)26-21-13-15-27(16-14-21)18-20-7-3-2-4-8-20/h2-10,19,21H,11-18H2,1H3,(H,26,29).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 421.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22513002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).