N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C26H33N3O3 — CID 22512858

IUPACN-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCN(Cc3ccccc3)CC1)CC(C)O2
InChIInChI=1S/C26H33N3O3/c1-19-8-9-24-23(16-19)29(17-20(2)32-24)26(31)11-10-25(30)27-22-12-14-28(15-13-22)18-21-6-4-3-5-7-21/h3-9,16,20,22H,10-15,17-18H2,1-2H3,(H,27,30)
InChIKeyWLXPDZWMKIWZOI-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.67
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512858) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512858
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCN(Cc3ccccc3)CC1)CC(C)O2
InChIInChI=1S/C26H33N3O3/c1-19-8-9-24-23(16-19)29(17-20(2)32-24)26(31)11-10-25(30)27-22-12-14-28(15-13-22)18-21-6-4-3-5-7-21/h3-9,16,20,22H,10-15,17-18H2,1-2H3,(H,27,30)
InChIKeyWLXPDZWMKIWZOI-UHFFFAOYSA-N
XLogP3.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.67
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-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512858) is N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCN(Cc3ccccc3)CC1)CC(C)O2.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is WLXPDZWMKIWZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-8-9-24-23(16-19)29(17-20(2)32-24)26(31)11-10-25(30)27-22-12-14-28(15-13-22)18-21-6-4-3-5-7-21/h3-9,16,20,22H,10-15,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-(1-benzylpiperidin-4-yl)-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 435.57 g/mol, XLogP of 3.67, 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-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).