N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C28H36ClN3O3 — CID 22512807

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIInChI=1S/C28H36ClN3O3/c1-21-20-32(25-19-24(29)8-9-26(25)35-21)28(34)11-10-27(33)30-14-5-15-31-16-12-23(13-17-31)18-22-6-3-2-4-7-22/h2-4,6-9,19,21,23H,5,10-18,20H2,1H3,(H,30,33)
InChIKeyQRFXWUZQZNSJDZ-UHFFFAOYSA-N
MW498.07 g/mol
LogP4.70
Rot. Bonds9

About N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512807) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512807
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIInChI=1S/C28H36ClN3O3/c1-21-20-32(25-19-24(29)8-9-26(25)35-21)28(34)11-10-27(33)30-14-5-15-31-16-12-23(13-17-31)18-22-6-3-2-4-7-22/h2-4,6-9,19,21,23H,5,10-18,20H2,1H3,(H,30,33)
InChIKeyQRFXWUZQZNSJDZ-UHFFFAOYSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.70
H-Bond Donors ≤ 51
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]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512807) is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is QRFXWUZQZNSJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-21-20-32(25-19-24(29)8-9-26(25)35-21)28(34)11-10-27(33)30-14-5-15-31-16-12-23(13-17-31)18-22-6-3-2-4-7-22/h2-4,6-9,19,21,23H,5,10-18,20H2,1H3,(H,30,33).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 498.07 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).