3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

C26H33N3O3 — CID 4676190

IUPAC3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)NCCCN2CCCCC2C)c1
InChIInChI=1S/C26H33N3O3/c1-19-10-11-23-24(15-19)32-18-25(30)29(23)17-21-8-5-9-22(16-21)26(31)27-12-6-14-28-13-4-3-7-20(28)2/h5,8-11,15-16,20H,3-4,6-7,12-14,17-18H2,1-2H3,(H,27,31)
InChIKeyLVKGLXUWSAVGSK-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.91
Rot. Bonds7

About 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 4676190) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
PubChem CID4676190
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)NCCCN2CCCCC2C)c1
InChIInChI=1S/C26H33N3O3/c1-19-10-11-23-24(15-19)32-18-25(30)29(23)17-21-8-5-9-22(16-21)26(31)27-12-6-14-28-13-4-3-7-20(28)2/h5,8-11,15-16,20H,3-4,6-7,12-14,17-18H2,1-2H3,(H,27,31)
InChIKeyLVKGLXUWSAVGSK-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
CID 7415487
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7430538
N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propylbenzamide
CID 4256627
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
3-(methanesulfonamido)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 51221498
2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 24782975
ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3598295
3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
CID 5183141
N-(2-methoxyethyl)-4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 3882899
N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328131

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?
The IUPAC name of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (CID 4676190) is 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?
The canonical SMILES for 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is Cc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)NCCCN2CCCCC2C)c1.
What is the InChIKey of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?
The InChIKey is LVKGLXUWSAVGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-10-11-23-24(15-19)32-18-25(30)29(23)17-21-8-5-9-22(16-21)26(31)27-12-6-14-28-13-4-3-7-20(28)2/h5,8-11,15-16,20H,3-4,6-7,12-14,17-18H2,1-2H3,(H,27,31).
What are the key properties of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 4676190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).